| Q47562810 | "Dancing inside the ball": the structures and nonlinear optical properties of three Sc2S@C3v(8)-C82 isomers |
| Q43190417 | "Fuzzy oil drop" model applied to individual small proteins built of 70 amino acids |
| Q83769776 | "Russian doll" complexes of [n]cycloparaphenylenes: a theoretical study |
| Q54542520 | (Super)alkali atoms interacting with the σ electron cloud: a novel interaction mode triggers large nonlinear optical response of M@P₄ and M@C₃H₆ (M=Li, Na, K and Li₃O). |
| Q114228695 | 1,1-Dimethylhydrazine adsorption on intrinsic, vacancy, and N-doped graphene: a first-principle study |
| Q43546548 | 2,3′-diamino-4,4′-stilbenedicarboxylic acid sensitizer for dye-sensitized solar cells: quantum chemical investigations |
| Q44650892 | 2-Chloro-2'-deoxyadenosine: alteration of DNA:TATA element binding protein (TBP) interactions |
| Q53617334 | 2D-QSPR/DFT studies of aryl-substituted PNP-Cr-based catalyst systems for highly selective ethylene oligomerization. |
| Q54645952 | 3,4,5-Trisubstituted-1,2,4-4H-triazoles as WT and Y188L mutant HIV-1 non-nucleoside reverse transcriptase inhibitors: docking-based CoMFA and CoMSIA analyses. |
| Q91285030 | 3-Aminopropyltriethoxysilane-aided cross-linked chitosan membranes for gas separation: grand canonical Monte Carlo and molecular dynamics simulations |
| Q48586728 | 3-D clustering: a tool for high throughput docking. |
| Q57771812 | 3D QSAR pharmacophore model based on diverse IKKβ inhibitors |
| Q47949031 | 3D QSAR studies on peroxisome proliferator-activated receptor gamma agonists using CoMFA and CoMSIA. |
| Q56780465 | 3D modeling and molecular dynamics simulation of an immune-regulatory cytokine, interleukin-10, from the Indian major carp, Catla catla |
| Q46099564 | 3D pharmacophore models for thromboxane A(2) receptor antagonists |
| Q39317716 | 3D structure prediction of histone acetyltransferase proteins of the MYST family and their interactome in Arabidopsis thaliana. |
| Q40137459 | 3D-QSAR and docking studies of 3-arylquinazolinethione derivatives as selective estrogen receptor modulators. |
| Q54657116 | 3D-QSAR and molecular docking studies of azaindole derivatives as Aurora B kinase inhibitors. |
| Q51541343 | 3D-QSAR based pharmacophore modeling and virtual screening for identification of novel pteridine reductase inhibitors. |
| Q80738467 | 3D-QSAR studies of Dipeptidyl peptidase IV inhibitors using a docking based alignment |
| Q44329921 | 3D-QSAR studies of orvinol analogs as kappa-opioid agonists |
| Q79898322 | 3D-QSAR studies of substituted 1-(3, 3-diphenylpropyl)-piperidinyl amides and ureas as CCR5 receptor antagonists |
| Q83816706 | 3D-QSAR studies on caspase-mediated apoptosis activity of phenolic analogues |
| Q80585455 | 3D-QSAR studies on fluoropyrrolidine amides as dipeptidyl peptidase IV inhibitors by CoMFA and CoMSIA |
| Q39647828 | 3D-QSAR study of Chk1 kinase inhibitors based on docking |
| Q45927185 | 3D-QSAR study of c-Src kinase inhibitors based on docking. |
| Q53563121 | 3D-QSAR study of microsomal prostaglandin E2 synthase (mPGES-1) inhibitors. |
| Q38461324 | 3D-dynamic representation of DNA sequences. |
| Q82796988 | A (U)MP2(full) and (U)CCSD(T) theoretical investigation into the substituent effects on the intermolecular T-shaped F-H...π interactions between HF and LBBL (L = -H, : CO, :NN, -Cl, -CN and -NC) |
| Q89017433 | A 2D covalent organic framework as a sensor for detecting formaldehyde |
| Q83899710 | A 3-D model of tumor progression based on complex automata driven by particle dynamics |
| Q48340102 | A 3D visualization of the substituent effect : A brief analysis of two components of the operational formula of dual descriptor for open-shell systems. |
| Q43286581 | A B3LYP and MP2 theoretical investigation into host-guest interaction between calix[4]arene and Li(+) or Na (+). |
| Q87368192 | A B3LYP and MP2(full) theoretical investigation into cooperativity effects, aromaticity and thermodynamic properties in the Na(+)⋯benzonitrile⋯H2O ternary complex |
| Q84921941 | A B3LYP and MP2(full) theoretical investigation into explosive sensitivity upon the formation of the molecule-cation interaction between the nitro group of 3,4-dinitropyrazole and H+, Li+, Na+, Be2+ or Mg2+ |
| Q86661578 | A B3LYP and MP2(full) theoretical investigation into the cooperativity effect between dihydrogen-bonding and H-M∙∙∙π (M = Li, Na, K) interactions among HF, MH with the π-electron donor C2H2, C2H4 or C6H6 |
| Q44843697 | A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO(2) bond upon the formation of the intermolecular hydrogen-bonding interaction between HF and the nitro group of nitrotriazole or its methyl derivatives |
| Q45307983 | A B3LYP and MP2(full) theoretical investigation into the strength of the C-NO2 bond upon the formation of the molecule-cation interaction between Na+ and the nitro group of nitrotriazole or its methyl derivatives |
| Q51109251 | A B3LYP and MP2(full) theoretical investigation on the cooperativity effect between hydrogen-bonding and cation-molecule interactions and thermodynamic property in the 1: 2 (Na⁺: N-(Hydroxymethyl)acetamide) ternary complex. |
| Q48322321 | A CASSCF/CASPT2 investigation on electron detachments from ScSi n- (n = 4-6) clusters. |
| Q84032377 | A Curtin-Hammett mechanism for the copolymerization of ethylene and methyl acrylate monomer using a PymNox nickel catalyst as revealed by DFT computational studies |
| Q40171571 | A DFT computational study of the molecular mechanism of [3 + 2] cycloaddition reactions between nitroethene and benzonitrile N-oxides |
| Q88693946 | A DFT investigation of a bulky biomimetic model catalyzing the 5'-outer ring deiodination of thyroxine |
| Q81137956 | A DFT investigation of conformational geometries and interconversion equilibria of phenylthiosemicarbazone and its complexation with zinc |
| Q51572419 | A DFT investigation on the structural and antioxidant properties of new isolated interglycosidic O-(1 → 3) linkage flavonols. |
| Q44668056 | A DFT method for the study of the antioxidant action mechanism of resveratrol derivatives |
| Q47339178 | A DFT study of a set of natural dyes for organic electronics. |
| Q42090577 | A DFT study of addition reaction between fragment ion (CH₂) units and fullerene (C₆₀) molecule. |
| Q44252099 | A DFT study of adsorption and decomposition of hexahydro-1,3,5-trinitro-1,3,5-triazine on Mg(0001) surface |
| Q84050311 | A DFT study of aminonitroimidazoles |
| Q51837860 | A DFT study of hydrogen and methane activation by B(C6F5)3/P(t-Bu)3 and Al(C6F5)3/P(t-Bu)3 frustrated Lewis pairs. |
| Q94598536 | A DFT study of isolated histidine interactions with metal ions (Ni2+, Cu2+, Zn2+) in a six-coordinated octahedral complex |
| Q41981066 | A DFT study of permanganate oxidation of toluene and its ortho-nitroderivatives |
| Q51250418 | A DFT study of tautomers of 3-amino-1-nitroso-4-nitrotriazol-5-one-2-oxide. |
| Q85956337 | A DFT study of the Al₂Cl₆-catalyzed Friedel-Crafts acylation of phenyl aromatic compounds |
| Q87844708 | A DFT study of the catalytic pyrolysis of benzaldehyde on ZnO, γ-Al2O3, and CaO models |
| Q86959881 | A DFT study of the formation of xanthydrol motifs during electrophilic poly(aryl ether ketone) synthesis |
| Q47191643 | A DFT study of the interaction between [Cd(H2O)3]2+ and monodentate O-, N-, and S-donor ligands: bond interaction analysis |
| Q88993099 | A DFT study of the structural and electronic properties of periodic forms of aniline and pyrrole polymers and aniline-pyrrole copolymer |
| Q52559923 | A DFT study of the structure-property relationships of bistetrazole-based high-nitrogen energetic metal complexes. |
| Q51592326 | A DFT study of the unimolecular decomposition of 1,2,4-butanetriol trinitrate. |
| Q92721346 | A DFT study on catalytic oxidative desulfurization with H2O2 over Ti-MWW zeolite |
| Q83978932 | A DFT study on equilibrium geometries, stabilities, and electronic properties of small bimetallic Na-doped Au(n) (n = 1-9) clusters: comparison with pure gold clusters |
| Q47312289 | A DFT study on graphene, SiC, BN, and AlN nanosheets as anodes in Na-ion batteries |
| Q62117654 | A DFT study on surface dependence of β-Ga2O3 for CO2 hydrogenation to CH3OH |
| Q87456534 | A DFT study on the adsorption of benzodiazepines to vermiculite surfaces |
| Q104796561 | A DFT study on the adsorption of nucleobases with Au20 |
| Q95833485 | A DFT study on the geometrical structures, electronic, and spectroscopic properties of inverse sandwich monocyclic boron nanoclusters ConBm (n = 1.2; m = 6-8) |
| Q44808336 | A DFT study on the initial stage of thermal degradation of Poly(methyl methacrylate)/carbon nanotube system |
| Q53310059 | A DFT study on the mechanism of the organocatalytic synthesis of a benzoxazine-substituted indolizine derivative. |
| Q84586145 | A DFT study on the mechanisms for the cycloaddition reactions between 1-aza-2-azoniaallene cations and acetylenes |
| Q92865069 | A DFT study on the photoelectric properties of rubrene and its derivatives |
| Q92719539 | A DFT study on the reaction mechanism of enantioselective reduction of ketones with borane catalyzed by a B-methoxy-oxazaborolidine catalyst derived from (-)-β-pinene |
| Q50227446 | A DFT study on the role of long range correlation interaction and solvent effects in homochiral and heterochiral cyclic trimerization of imidazole based heterocyclic amino acids. |
| Q87002985 | A DFT study on the sensing behavior of a BC2N nanotube toward formaldehyde |
| Q46959676 | A DFT study on the thermal cracking of JP-10. |
| Q92834259 | A DFT-based analysis of adsorption of Cd2+, Cr3+, Cu2+, Hg2+, Pb2+, and Zn2+, on vanillin monomer: a study of the removal of metal ions from effluents |
| Q91569108 | A DFT-based study of the hydrogen-bonding interactions between myricetin and ethanol/water |
| Q93166874 | A Feynman dispersion correction: a proof of principle for MNDO |
| Q48959237 | A Gaussian-3 theoretical study of the alkylthio radicals and their anions: structures, thermochemistry, and electron affinities. |
| Q101220731 | A MEDT computational study of the mechanism, reactivity and selectivity of non-polar [3+2] cycloaddition between quinazoline-3-oxide and methyl 3-methoxyacrylate |
| Q84974461 | A MP2 and DFT study of the aromatic character of polyphosphaphospholes. Is the pyramidality the only factor to take into consideration? |
| Q84145933 | A MP2 and DFT study of the influence of complexation on the aromatic character of phosphole |
| Q54333270 | A Monte Carlo-quantum mechanics study of a solvatochromic π* probe. |
| Q50561833 | A PM6 study of Rhodopseudomonas Acidophila light harvesting center II B800 bacteriochlorophylls in representative protein environment. |
| Q51943118 | A QCAR-approach to materials modeling. |
| Q41261405 | A QM-MD simulation approach to the analysis of FRET processes in (bio)molecular systems. A case study: complexes of E. coli purine nucleoside phosphorylase and its mutants with formycin A. |
| Q90896690 | A QM/MM study on ethene and benzene oxidation using silica-supported chromium trioxide |
| Q46346360 | A QM/MM study on the enzymatic inactivation of cefotaxime |
| Q51499451 | A QSAR study of radical scavenging antioxidant activity of a series of flavonoids using DFT based quantum chemical descriptors--the importance of group frontier electron density. |
| Q51333124 | A QSPR treatment for the thermal stabilities of second-order NLO chromophore molecules. |
| Q95801382 | A QSPR-approach to the estimation of the pK(HB) of six-membered nitrogen-heterocycles using quantum mechanically derived descriptors |
| Q84511534 | A UB3LYP and UMP2 theoretical investigation on unusual cation-pi interaction between the triplet state HB=BH (3 Sigma g-) and H+, Li +, Na +, Be 2+ or Mg 2+ |
| Q92466599 | A benchmark for the size of the QM system required for accurate hybrid QM/MM calculations on the metal site of the protein copper, zinc superoxide dismutase |
| Q46099561 | A butterfly effect: highly insecticidal resistance caused by only a conservative residue mutated of drosophila melanogaster acetylcholinesterase |
| Q46198051 | A chemometrical study of intermolecular properties of hydrogen-bonded complexes formed by C2H4O...HX and C2H5N...HX with X = F, CN, NC, and CCH. |
| Q90302756 | A coarse-grained approach to studying the interactions of the antimicrobial peptides aurein 1.2 and maculatin 1.1 with POPG/POPE lipid mixtures |
| Q94566199 | A combined experimental and DFT/TD-DFT studies on the electronic structure, structural and optical properties of quinoline derivatives |
| Q87451044 | A combined experimental and computational study of the esterification reaction of glycerol with acetic acid |
| Q43720014 | A combined experimental and computational study on the material properties of shape memory polyurethane |
| Q83520035 | A combined molecular modeling study on a series of pyrazole/isoxazole based human Hsp90α inhibitors |
| Q39095894 | A comparative DFT study on aquation and nucleobase binding of ruthenium (II) and osmium (II) arene complexes |
| Q86496250 | A comparative interplay between small heterorings and hypofluorous acids |
| Q43025370 | A comparative molecular dynamics study of thermophilic and mesophilic β-fructosidase enzymes |
| Q60221062 | A comparative proteomic approach to analyse structure, function and evolution of rice chitinases: a step towards increasing plant fungal resistance |
| Q44218311 | A comparative study of HIV-1 and HTLV-I protease structure and dynamics reveals a conserved residue interaction network |
| Q92949645 | A comparative study of analytic representations of potential energy curves for O2, N2, and SO in their ground electronic states |
| Q50442083 | A comparative study of one- and two-photon absorption properties of pyrene and perylene diimide derivatives. |
| Q84764024 | A comparative study of semi-squaraine and squaraine dyes using computational techniques: tuning the charge transfer/biradicaloid character by substitution |
| Q50479851 | A comparative study of the aromaticity of pyrrole, furan, thiophene, and their aza-derivatives. |
| Q53306104 | A comparative study of the chalcogen bond, halogen bond and hydrogen bond S⋯O/Cl/H formed between SHX and HOCl. |
| Q89171972 | A comparative study of the dissolubility of pure and silicon substituted hydroxyapatite from density functional theory calculations |
| Q40098536 | A comparative study of the hydrogen-bonding patterns and prototropism in solid 2-thiocytosine (potential antileukemic agent) and cytosine, as studied by 1H-14N NQDR and QTAIM/ DFT. |
| Q92597179 | A comparative study of the vibrational and thermodynamic properties of α-RDX and γ-RDX under ambient conditions |
| Q86113952 | A comparative study on carbon, boron-nitride, boron-phosphide and silicon-carbide nanotubes based on surface electrostatic potentials and average local ionization energies |
| Q51497517 | A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages. |
| Q86213650 | A comparative theoretical investigation into the strength of the trigger-bond in the Na⁺, Mg²⁺ and HF complexes involving the nitro group of R-NO₂ (R = -CH₃, -NH₂ and -OCH₃) or the C = C bond of (E)-O₂N-CH = CH-NO₂ |
| Q104789481 | A comparative theoretical mechanism on simplified flavonoid derivatives and isoxazolone analogous as Michael system inhibitor |
| Q82909146 | A comparative theoretical study for the methanol dehydrogenation to CO over Pt3 and PtAu2 clusters |
| Q84785562 | A comparative theoretical study of the catalytic activities of Au2(-) and AuAg(-) dimers for CO oxidation |
| Q47550768 | A comparative theoretical study on the electrical and nonlinear optical properties of Li atom adsorbed on AlN and BN single-walled nanotubes. |
| Q37043097 | A comparison of X-ray and calculated structures of the enzyme MTH1. |
| Q92535509 | A comparison of computational methodologies for the structural modelling of biologically relevant zinc complexes |
| Q87205437 | A comparison of diamino- and diamidocarbenes toward dimerization |
| Q48054901 | A comparison of scytonemin and its carbon analogue in terms of antioxidant properties through free radical mechanisms and conformational analysis: a DFT investigation. |
| Q51076903 | A comparison of various optimization algorithms of protein-ligand docking programs by fitness accuracy. |
| Q100468726 | A comparison study of C19T (T = C, Cr, Ti, Fe, and Ni) nanocages by first-principle DFT calculation for removal of ozone-destroyer pollutants |
| Q87324525 | A comprehensive analysis of P···π pnicogen bonds: substitution effects and comparison with Br···π halogen bonds |
| Q93132935 | A comprehensive study on crystal structure of a novel sulfonamide-dihydroquinolinone through experimental and theoretical approaches |
| Q81140770 | A computational analysis of ordering in ABCHN at the nematic-isotropic transition |
| Q43406742 | A computational approach to design energetic ionic liquids |
| Q46170321 | A computational approach to studying monomer selectivity towards the template in an imprinted polymer |
| Q60459607 | A computational approach to the polymerizabilities of diallylamines |
| Q46589089 | A computational approach to the synthesis of 1,3,5-thiadiazinane-2-thiones in aqueous medium: theoretical evidence for water-promoted heterocyclization |
| Q44727598 | A computational approach to the synthesis of dirithromycin |
| Q46484211 | A computational investigation of sulfur-containing heterocyclic components from the anal sac secretions of Mustela species |
| Q88646321 | A computational investigation on the antioxidant potential of myricetin 3,4'-di-O-α-L-rhamnopyranoside |
| Q46892110 | A computational model of the glycine tautomerization reaction in aqueous solution |
| Q37297081 | A computational modeling and molecular dynamics study of the Michaelis complex of human protein Z-dependent protease inhibitor (ZPI) and factor Xa (FXa). |
| Q47983197 | A computational modeling of Raman radial breathing-like mode frequencies of fullerene encapsulated inside single-walled carbon nanotubes. |
| Q98197193 | A computational strategy to understand structure-activity relationship of 1,3-disubstituted imidazole [1,5-α] pyrazine derivatives described as ATP competitive inhibitors of the IGF-1 receptor related to Ewing sarcoma |
| Q88606309 | A computational study of ANTA and NTO derivatives |
| Q82466696 | A computational study of CYP3A4 mediated drug interaction profiles for anti-HIV drugs |
| Q92103884 | A computational study of anisotropic charge transport in air-stable fluorinated benzobisbenzothiophene (FBBBT) derivatives |
| Q84330023 | A computational study of atomic oxygen-doped silicon carbide nanotubes |
| Q50223059 | A computational study of hydrogen bonds in intermolecular systems of high complexity: arachno-pentaborane(11)···Y with Y = O2 and N 2. |
| Q50047555 | A computational study of intramolecular hydrogen bonds breaking/formation: impact on the structural flexibility of the ranitidine molecule. |
| Q40308029 | A computational study of the interaction between dopamine and DNA/RNA nucleosides |
| Q83941280 | A computational study of the mechanism of the unimolecular elimination of α,β-unsaturated aldehydes in the gas phase |
| Q89705948 | A computational study of thiol-containing cysteine amino acid binding to Au6 and Au8 gold clusters |
| Q58750091 | A computational study on 4,7-di(furan-2-yl)benzo[c][1,2,5]thiadiazole monomer and its oligomers |
| Q92735565 | A computational study on the characteristics of open-shell H-bonding interaction between carbamic acid (NH2COOH) and HO2, HOS or HSO radicals |
| Q89425082 | A computational study on the endohedral alkali metal and ion B40 nanocluster |
| Q87152287 | A computational study on the insertion of CO2 into (PSiP)palladium allyl σ-bond |
| Q53395071 | A computational study on the photoelectric properties of various Bi2O3 polymorphs as visible-light driven photocatalysts. |
| Q92691427 | A computational study on the reaction between fisetin and 2,2-diphenyl-1-picrylhydrazyl (DPPH) |
| Q92298842 | A computational study on the redox properties and binding affinities of iron complexes of hydroxypyridinones |
| Q89937584 | A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites |
| Q52017865 | A computer-aided quantum chemical study of the N 15 − cluster |
| Q83396226 | A computerized protein-protein interaction modeling study of ampicillin antibody specificity in relation to biosensor development |
| Q35359482 | A consistent force field parameter set for zwitterionic amino acid residues. |
| Q34771965 | A coupled two-dimensional main chain torsional potential for protein dynamics: generation and implementation. |
| Q92828278 | A deep insight into the polystyrene chain in cyclohexane at theta temperature: molecular dynamics simulation and quantum chemical calculations |
| Q43159599 | A density functional study towards substituent effects on anion sensing with urea receptors |
| Q44996308 | A density functional theory analysis for the adsorption of the amine group on graphene and boron nitride nanosheets |
| Q83978923 | A density functional theory approach toward substituent effect in Meerwein-Eschenmoser-Claisen rearrangement |
| Q92053557 | A density functional theory exploration on the Zn catalyst for acetylene hydration |
| Q91622804 | A density functional theory investigation of degradation of Nitroguanidine in the photoactivated triplet state |
| Q51011785 | A density functional theory investigation of the interaction of the tetraaqua calcium cation with bidentate carbonyl ligands. |
| Q85574823 | A density functional theory study of CO oxidation on CuO1-x(111) |
| Q86757640 | A density functional theory study of hydrocarbon combustion and synthesis on Ni surfaces |
| Q50881973 | A density functional theory study of hydrogen adsorption on Be-, Mg-, and Ca-exchanged LTL zeolite clusters. |
| Q46927031 | A density functional theory study of paramagnetic cyclopentadienylcobalt(III) derivatives: fluoride versus cyanide |
| Q46309047 | A density functional theory study of phenyl formation initiated by ethynyl radical (C2H*) and ethyne (C2H2). |
| Q96688233 | A density functional theory study of simplest nanocomposites formed by graphene oxide and polyvinyl alcohol: geometry, interaction energy and vibrational spectrum |
| Q47769880 | A density functional theory study of the decomposition mechanism of nitroglycerin |
| Q46970880 | A density functional theory study on oxygen reduction reaction on nitrogen-doped graphene |
| Q44397115 | A density functional theory study on peptide bond cleavage at aspartic residues: direct vs cyclic intermediate hydrolysis |
| Q99210634 | A density functional theory study on the electronic and adsorption characteristics of cyclo M9N9 (M = B and Al) |
| Q52562735 | A density functional theory study on the hydrogen bonding interactions between luteolin and ethanol. |
| Q50937263 | A density functional theory study on the interactions between dibenzothiophene and tetrafluoroborate-based ionic liquids. |
| Q44962685 | A detailed reactive cross section study of X + Li2 → Li + LiX, with X = H, D, T, and Mu. |
| Q46219907 | A disulfide linked model of the complement protein C8gamma complexed with C8alpha indel peptide. |
| Q90976550 | A dynamic and electrostatic potential prediction of the prototropic tautomerism between imidazole 3-oxide and 1-hydroxyimidazole in external electric field |
| Q46716581 | A dynamic view of enzyme catalysis |
| Q51406097 | A dynamics prediction of nitromethane → methyl nitrite isomerization in external electric field. |
| Q88657546 | A facile synthesis of amide-based receptors under microwave conditions: investigation of their anion recognition properties by experimental and computational tools |
| Q50724268 | A fast loop-closure algorithm to accelerate residue matching in computational enzyme design. |
| Q51785467 | A fast protein-ligand docking algorithm based on hydrogen bond matching and surface shape complementarity. |
| Q51942482 | A fast surface-matching procedure for protein-ligand docking. |
| Q89485992 | A first principle study of the structural, electronic, and temperature-dependent thermodynamic properties of graphene/MoS2 heterostructure |
| Q92345476 | A first-principles investigation of the influence of polyanionic boron doping on the stability and electrochemical behavior of Na3V2(PO4)3 |
| Q53357014 | A first-principles study of Ni n Pd n (n = 1 - 5) clusters. |
| Q36511074 | A flexible-protein molecular docking study of the binding of ruthenium complex compounds to PIM1, GSK-3β, and CDK2/Cyclin A protein kinases |
| Q53285459 | A fold-recognition approach to loop modeling. |
| Q84121444 | A force field for dynamic Cu-BTC metal-organic framework |
| Q98571017 | A general model for the solubilities of gases in liquids |
| Q89459107 | A genetic algorithm survey on closed-shell atomic nitrogen clusters employing a quantum chemical approach |
| Q46639603 | A global resource for computational chemistry |
| Q46029333 | A graph theoretical approach for assessing bio-macromolecular complex structural stability. |
| Q89396878 | A grid-based variational method to the solution of the Schrödinger equation: the q-exponential and the near Hartree-Fock results for the ground state atomic energies |
| Q43679566 | A homology model for Clostridium difficile methionyl tRNA synthetase: active site analysis and docking interactions. |
| Q62141636 | A hydrophobic similarity analysis of solvation effects on nucleic acid bases |
| Q81739859 | A hypothesis for GPCR activation |
| Q44873820 | A joint experimental and theoretical investigation of kinetics and mechanistic study in a synthesis reaction between triphenylphosphine and dialkyl acetylenedicarboxylates in the presence of benzhydrazide |
| Q53525786 | A joint theoretical and experimental characterization of two acene-thiophene derivatives. |
| Q51159788 | A knowledge-based halogen bonding scoring function for predicting protein-ligand interactions. |
| Q86553876 | A large gap opening of graphene induced by the adsorption of CO on the Al-doped site |
| Q44392853 | A leucine-rich repeat assembly approach for homology modeling of the human TLR5-10 and mouse TLR11-13 ectodomains |
| Q96610713 | A linker of the proline-threonine repeating motif sequence is bimodal |
| Q59296108 | A mechanistic investigation on the formation and rearrangement of silaspiropentane: A theoretical study |
| Q50676372 | A memory diffusion model for molecular anisotropic diffusion in siliceous β-zeolite. |
| Q51273379 | A method for fast safety screening of explosives in terms of crystal packing and molecular stability. |
| Q42128622 | A method for in silico identification of SNAIL/SLUG DNA binding potentials to the E-box sequence using molecular dynamics and evolutionary conserved amino acids |
| Q37318187 | A method for predicting individual residue contributions to enzyme specificity and binding-site energies, and its application to MTH1. |
| Q51982467 | A method for structural analysis of alpha-helices of membrane proteins. |
| Q51582203 | A mixed basis with off-center Gaussian functions for the calculation of the potential energy surfaces for π-stacking interactions: dimers of benzene and planar C₆. |
| Q83979006 | A model for the shuttle motions of puerarin and daidzin inside the cavity of β-cyclodextrin in aqueous acetic acid: insights from molecular dynamics simulations |
| Q93163727 | A model of atomic compressibility and its application in QSAR domain for toxicological property prediction |
| Q51724548 | A modified phase-fitted and amplification-fitted Runge-Kutta-Nyström method for the numerical solution of the radial Schrödinger equation. |
| Q98566381 | A molecular dynamics investigation for predicting the effect of various parameters on the mechanical properties of carbon nanotube-reinforced aluminum nanocomposites |
| Q51609290 | A molecular dynamics study of a miRNA:mRNA interaction. |
| Q53701119 | A molecular dynamics study on Young's modulus and tribology of carbon nanotube reinforced styrene-butadiene rubber. |
| Q44348798 | A molecular dynamics study on opioid activities of biphalin molecule |
| Q45354596 | A molecular dynamics study on sI hydrogen hydrate |
| Q97070369 | A molecular dynamics study on the buckling behavior of single-walled carbon nanotubes filled with gold nanowires |
| Q100753464 | A molecular dynamics study on the thermal properties of carbon-based gold nanoparticles |
| Q44499802 | A molecular mechanics and semiempirical molecular orbital study on the conformation of polynorbornene chains |
| Q79722015 | A molecular modeling study on the enantioselectivity of aryl alkyl ketone reductions by a NADPH-dependent carbonyl reductase |
| Q51019890 | A molecular simulation study of the protection of insulin bioactive structure by trehalose. |
| Q82028090 | A molecular-dynamics simulation study of diffusion of a single model carbonic chain on a graphite (001) surface |
| Q53719634 | A multimeric model for murine anti-apoptotic protein Bcl-2 and structural insights for its regulation by post-translational modification |
| Q58583821 | A multiscale scheme for simulating polymer Tg |
| Q46482225 | A neural networks study of quinone compounds with trypanocidal activity. |
| Q87320195 | A new AMBER-compatible force field parameter set for alkanes |
| Q82866989 | A new approach for aromaticity criterion based on electrostatic field gradient |
| Q91498525 | A new approach to estimate atomic energies |
| Q91862462 | A new comparison theorem on Hellmann potential |
| Q51839865 | A new exploration of the addition reaction of the silylenoid H2SiLiF with ethylene. |
| Q84742508 | A new interaction mechanism of LiNH2 with MgH2: magnesium bond |
| Q87261461 | A new reaction mode of germanium-silicon bond formation: insertion reactions of H₂GeLiF with SiH₃X (X = F, Cl, Br) |
| Q38342788 | A new scheme to calculate isotope effects. |
| Q44555447 | A new theoretical analysis of the cooperative effect in T-shaped hydrogen complexes of CnHm∙∙∙HCN∙∙∙HW with n = 2, m = 2 or 4, and W = F or CN. |
| Q51469201 | A new visualization scheme of chemical energy density and bonds in molecules. |
| Q51189415 | A novel QSPR model for predicting θ (lower critical solution temperature) in polymer solutions using molecular descriptors. |
| Q48061926 | A novel analytical potential function for dicationic diatomic molecular systems based on deformed exponential function. |
| Q50026858 | A novel dihydrocoumarin under experimental and theoretical characterization. |
| Q52623968 | A novel dimerization interface of cyclic nucleotide binding domain, which is disrupted in presence of cAMP: implications for CNG channels gating. |
| Q91934101 | A novel formulation of an approximate valence bond model (AVB2) and its application to the tautomeric forms of porphyrin and porphycene |
| Q52735463 | A novel halogen bond and a better-known hydrogen bond cooperation of neonicotinoid and insect nicotinic acetylcholine receptor recognition. |
| Q33867220 | A novel method for constructing continuous intrinsic surfaces of nanoparticles |
| Q48010359 | A novel way to calculate the diffusivity of water in carbon nanotubes |
| Q51543578 | A novel, customizable and optimizable parameter method using spherical harmonics for molecular shape similarity comparisons. |
| Q87281759 | A periodic density functional theory study of tetrazole adsorption on anatase surfaces: potential application of tetrazole rings in dye-sensitized solar cells |
| Q96156336 | A photocatalytic TiO2/graphene bilayer membrane design for water desalination: a molecular dynamic simulation |
| Q42584047 | A physical model for PDZ-domain/peptide interactions. |
| Q48117867 | A piecewise lookup table for calculating nonbonded pairwise atomic interactions. |
| Q39302228 | A plausible explanation for enhanced bioavailability of P-gp substrates in presence of piperine: simulation for next generation of P-gp inhibitors. |
| Q42031642 | A polar nature of benzoic acids extrusion from nitroalkyl benzoates: DFT mechanistic study |
| Q43270462 | A possible crystal volume factor in the impact sensitivities of some energetic compounds |
| Q85316360 | A post-HF study on the interaction of iodine with small polyaromatic hydrocarbons |
| Q51238449 | A probabilistic approach for estimating water permeability in pressure-driven membranes. |
| Q92268899 | A pursuit to design highly sensitive fullerene-based sensors: adsorption and dissociation phenomenon of toxic sulfur gases on B40 fullerene |
| Q30886606 | A quantitative structure-antifungal activity relationship study of oxygenated aromatic essential oil compounds using data structuring and PLS regression analysis |
| Q51054820 | A quantitative structure-property relationship study for refractive indices of conjugated polymers. |
| Q90142784 | A quantitative tool to establish magic number clusters, ε3, applied in small silicon clusters, Si2-11 |
| Q91956109 | A quantum chemical perspective on the potency of electron donors and acceptors in pnicogen bonds (AS...N, P...N, N...N) |
| Q46022241 | A quantum chemical study of repair of O6-methylguanine to guanine by tyrosine: evaluation of the winged helix-turn-helix model. |
| Q48374955 | A quantum chemistry evaluation of the stereochemical activity of the lone pair in PbII complexes with sequestering ligands. |
| Q53597292 | A quantum chemistry study of natural gas hydrates. |
| Q87451056 | A quantum chemistry study on thermochemical properties of high energy-density endothermic hydrocarbon fuel JP-10 |
| Q40957448 | A quantum mechanics-based halogen bonding scoring function for protein-ligand interactions |
| Q98949459 | A quantum study on novel azo-dyes containing a fullerene C60 unit as a smart material for optoelectronic applications |
| Q35854861 | A quantum-chemical study of the binding ability of βXaaHisGlyHis towards copper(II) ion. |
| Q38445147 | A radial-distribution-function approach for predicting rodent carcinogenicity |
| Q51074424 | A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitations. |
| Q93171103 | A reactive force field molecular dynamics study of molecular nitrogen and water mixtures under high temperature and high pressure |
| Q95649117 | A reconnaissance DFT study of the full conformational analysis of N-formyl-L-serine-L-alanine-NH2 dipeptide |
| Q44529130 | A reexamination of the propensities of amino acids towards a particular secondary structure: classification of amino acids based on their chemical structure. |
| Q45898002 | A refined parameterization of the analytical Cd-Zn-Te bond-order potential |
| Q51226595 | A relativistic DFT probe of polypyrrolic macrocyclic diuranium(III) complexes with terminal solvents and iodines. |
| Q57753824 | A residue of motif III positions the helicase domains of motor subunit HsdR in restriction-modification enzyme EcoR124I |
| Q98226949 | A robust effect of the defect on the switching behavior in carbon-based molecular device |
| Q84005761 | A rotary nano ion pump: a molecular dynamics study |
| Q83979013 | A selectivity study on mTOR/PI3Kα inhibitors by homology modeling and 3D-QSAR |
| Q62492226 | A simulation environment for polymeric nanoparticles based on multi-agent systems |
| Q86590241 | A single theoretical descriptor for the bond-dissociation energy of substituted phenols |
| Q34494894 | A solvated ligand rotamer approach and its application in computational protein design |
| Q34084526 | A specific pharmacophore model of sodium-dependent glucose co-transporter 2 (SGLT2) inhibitors |
| Q31098142 | A sphere-based descriptor for matching protein structures |
| Q80453603 | A step on the path in the discovery of new latent fingerprint development reagents: substituted Ruhemann's purples and implications for the law |
| Q57284802 | A structural DFT study of MM, GG, MG, and GM alginic acid disaccharides and reactivity of the MG metallic complexes |
| Q50896184 | A structural modeling approach for the understanding of initiation and elongation of ALS-linked superoxide dismutase fibrils. |
| Q88011852 | A study of interaction potentials for H2 adsorption in Single Walled Nano Tubes: a possible way to more realistic predictions |
| Q88551023 | A study of the aromaticity of heteroannelated cyclooctatetraene derivatives |
| Q42206250 | A study of the interaction between HIV-1 protease and C 2-symmetric inhibitors by computational methods |
| Q48875994 | A study of the rotational barriers for some organic compounds using the G3 and G3CEP theories. |
| Q54657784 | A study of the solvent effect on the morphology of RDX crystal by molecular modeling method. |
| Q46925199 | A study on antimalarial artemisinin derivatives using MEP maps and multivariate QSAR. |
| Q82375868 | A study on chirality in biomolecules: the effect of the exchange of L: amino acids to D: ones in Sso7d ribonuclease |
| Q62567097 | A study on the influence of molecular properties in the psychoactivity of cannabinoid compounds |
| Q28251340 | A study on the interaction between 5-Methyluridine and human serum albumin using fluorescence quenching method and molecular modeling |
| Q44059304 | A study on the structures of the substituted (aminomethyl)lithium and (thiomethyl)lithium compounds |
| Q84543003 | A systematic search for the structures, stabilities, and electronic properties of bimetallic Ca₂-doped gold clusters: comparison with pure gold clusters |
| Q39940249 | A systematic study of the stabilities of cyclic boryl anions. |
| Q92126781 | A systematic study of the surface structures and energetics of CH3NO2 surfaces by first-principles calculations |
| Q84921936 | A systematical comparison of DFT methods in reproducing the interaction energies of halide series with protein moieties |
| Q45021699 | A temperature-concentration (T-X) phase diagram calculated using the mean field theory for liquid crystals |
| Q44429063 | A test of improved force field parameters for urea: molecular-dynamics simulations of urea crystals |
| Q39310458 | A theoretical analysis of substituent electronic effects on phosphine-borane bonds |
| Q87782509 | A theoretical and experimental evaluation of imidazolium-based ionic liquids for atmospheric mercury capture |
| Q86668973 | A theoretical biogenesis overview of diterpenes isolated from Salvia microphylla |
| Q91831088 | A theoretical evaluation on free radical scavenging activity of 3-styrylchromone derivatives: the DFT study |
| Q91417421 | A theoretical exploration of the intermolecular interactions between resveratrol and water: a DFT and AIM analysis |
| Q101135089 | A theoretical investigation into novel germylenes: effects of nitrogen substitution on stability and multiplicity |
| Q44129649 | A theoretical investigation into the cooperativity effect between the H∙∙∙O and H∙∙∙F⁻ interactions and electrostatic potential upon 1:2 (F⁻:N-(Hydroxymethyl)acetamide) ternary-system formation |
| Q104693138 | A theoretical investigation into the cooperativity effect on the TNT melting point under external electric field |
| Q51659825 | A theoretical investigation into the strength of N-NO2 bonds, ring strain and electrostatic potential upon formation of intermolecular H-bonds between HF and the nitro group in nitrogen heterocyclic rings C n H2n N-NO2 (n = 2-5), RDX and HMX. |
| Q82797495 | A theoretical investigation of cytotoxic activity of celastroid triterpenoids |
| Q50456623 | A theoretical investigation of one-dimensional lithium-bonded chain: enhanced first hyperpolarizability and little red-shift. |
| Q44792268 | A theoretical investigation of the characteristics of hydrogen/halogen bonding interactions in dibromo-nitroaniline |
| Q53388300 | A theoretical investigation of the energetics and spectroscopic properties of the gas-phase linear proton-bound cation-molecule complexes, XCH(+)-N2 (X = O, S). |
| Q51220943 | A theoretical investigation of the interactions between hydroxyl-functionalized ionic liquid and water/methanol/dimethyl sulfoxide. |
| Q91180382 | A theoretical investigation on the complexes of B3O3H3 with acetylene and its substituted derivatives |
| Q47966643 | A theoretical investigation on the conformation and the interaction of CHF₂OCF₂CHF₂ (desflurane II) with one water molecule |
| Q86735437 | A theoretical investigation on the proton transfer tautomerization mechanisms of 2-thioxanthine within microsolvent and long range solvent |
| Q50084448 | A theoretical model of Aquifex pyrophilus flagellin: implications for its thermostability. |
| Q53231618 | A theoretical prediction of the possible trigger linkage of CH3NO2 and NH2NO2 in an external electric field. |
| Q51406088 | A theoretical prediction of the relationships between the impact sensitivity and electrostatic potential in strained cyclic explosive and application to H-bonded complex of nitrocyclohydrocarbon. |
| Q91839661 | A theoretical study of alkaline-earthides Li(NH3)4M (M = Be, Mg, Ca) with large first hyperpolarizability |
| Q94948834 | A theoretical study of chemical bonding and topological and electrostatic properties of the anti-leprosy drug dapsone |
| Q45973872 | A theoretical study of red-shifting and blue-shifting hydrogen bonds occurring between imidazolidine derivatives and PEG/PVP polymers. |
| Q79196987 | A theoretical study of some new analogues of the anti-cancer drug camptothecin |
| Q44561222 | A theoretical study of substituent effects on tautomerism of 2-hydroxybenzimidazoles. |
| Q48906080 | A theoretical study of the diastereoselective allylation of aldehydes with new chiral allylsilanes. |
| Q51042884 | A theoretical study of the inhibition effect of PAMAM molecule on silica scale. |
| Q87071457 | A theoretical study of the unfolding pathway of reduced human serum albumin |
| Q44639299 | A theoretical study on 1,5-diazido-3-nitrazapentane (DANP) and 1,7-diazido-2,4,6-trinitrazaheptane (DATNH): molecular and crystal structures, thermodynamic and detonation properties, and pyrolysis mechanism. |
| Q51107228 | A theoretical study on Zn binding loop mutants instigating destabilization and metal binding loss in human SOD1 protein. |
| Q87354671 | A theoretical study on ascorbic acid dissociation in water clusters |
| Q87413018 | A theoretical study on diastereoselective oxidative dearomatization by iodoxybenzoic acid |
| Q88073744 | A theoretical study on monoatomic BN nanochains and nanorings |
| Q58104579 | A theoretical study on the coordination behavior of some phosphoryl, carbonyl and sulfoxide derivatives in lanthanide complexation |
| Q87157894 | A theoretical study on the gas-phase protonation of pyridine and phosphinine derivatives |
| Q86999652 | A theoretical study on the halogen bonding interactions of C6F5I with a series of group 10 metal monohalides |
| Q54576024 | A theoretical study on the hydrogen adducts of diamidocarbenes and diaminocarbenes. |
| Q89089737 | A theoretical study on the hydrogen-bonding interactions between flavonoids and ethanol/water |
| Q84629364 | A theoretical study on the hydrolysis mechanism of carbon disulfide |
| Q84986374 | A theoretical study on the reaction mechanism of O2 with C4H9• radical |
| Q40271388 | A theoretical study on the strength of the C-NO2 bond and ring strain upon the formation of the intermolecular H-bonding interaction between HF and nitro group in nitrocyclopropane, nitrocyclobutane, nitrocyclopentane or nitrocyclohexane |
| Q83001537 | A theoretical study on unusual intermolecular T-shaped X-H...pi interactions between the singlet state HB=BH and HF, HCl, HCN or H2C2 |
| Q45382776 | A theoretical thermodynamic investigation of cascade reactions in dinuclear octa-azacryptates involving carbon dioxide |
| Q79197003 | A three-dimensional model of the human transglutaminase 1: insights into the understanding of lamellar ichthyosis |
| Q87423366 | A three-layer ONIOM model for the outside binding of cationic porphyrins and nucleotide pair DNA |
| Q42253250 | A tool for the morphological analysis of mixtures of lipids and water in computer simulations |
| Q58173076 | A topical collection on the occasion of Tim Clark’s 65th birthday |
| Q46100126 | A tricotage-like failure of nanographene. |
| Q40027168 | A two-layer ONIOM study of thiophene cracking catalyzed by proton- and cation-exchanged FAU zeolite |
| Q34071648 | A unified coarse-grained model of biological macromolecules based on mean-field multipole-multipole interactions |
| Q40548503 | A user-friendly web portal for analyzing conformational changes in structures of Mycobacterium tuberculosis |
| Q51638660 | A versatile approach for modeling and simulating the tacticity of polymers. |
| Q44144384 | A very large C-loop in EGF domain IV is characteristic of the P28 family of ookinete surface proteins |
| Q51945044 | A weighted measure for the similarity analysis of DNA sequences. |
| Q38745700 | A workflow for in silico design of hIL-10 and ebvIL-10 inhibitors using well-known miniprotein scaffolds. |
| Q48403938 | ADME evaluation in drug discovery. 1. Applications of genetic algorithms to the prediction of blood-brain partitioning of a large set of drugs. |
| Q52670674 | AFD: an application for bi-molecular interaction using axial frequency distribution. |
| Q45183939 | AIPAR: ab initio parametrization of intermolecular potentials for computer simulations |
| Q64903965 | AM1* parameters for aluminum, silicon, titanium and zirconium. |
| Q58750211 | AM1* parameters for bromine and iodine |
| Q58750187 | AM1* parameters for cobalt and nickel |
| Q34637718 | AM1* parameters for copper and zinc |
| Q58750196 | AM1* parameters for gold |
| Q51773440 | AM1* parameters for manganese and iron. |
| Q58750171 | AM1* parameters for palladium and silver |
| Q27022478 | AM1* parameters for phosphorus, sulfur and chlorine |
| Q58750219 | AM1* parameters for vanadium and chromium |
| Q33225664 | AMBER force-field parameters for phosphorylated amino acids in different protonation states: phosphoserine, phosphothreonine, phosphotyrosine, and phosphohistidine |
| Q38801150 | APUAMA: a software tool for reaction rate calculations |
| Q42734945 | ATP and its N⁶-substituted analogues: parameterization, molecular dynamics simulation and conformational analysis |
| Q84247652 | Ab initio DFT study of bisphosphonate derivatives as a drug for inhibition of cancer: NMR and NQR parameters |
| Q40137037 | Ab initio Hartree-Fock calculations on linear and second-order nonlinear optical properties of new acridine-benzothiazolylamine chromophores |
| Q46754139 | Ab initio analysis of the Cope rearrangement of germacrane sesquiterpenoids |
| Q53547247 | Ab initio analysis on the interaction of CO2 binding to peracetated D-glucopyranose. |
| Q83978928 | Ab initio and DFT conformational study on N-nitrosodiethylamine, (C2H5)2N-N=O |
| Q79387611 | Ab initio and DFT investigation of electrophilic addition reaction of bromine to endo,endo-tetracyclo[4.2.1.1(3,6).0 (2,7)]dodeca-4,9-diene |
| Q51508209 | Ab initio and DFT study of luminescent cyclometalated N-heterocyclic carbene organogold(III) complexes. |
| Q48593431 | Ab initio and DFT study of the aromaticity of some Fulvalenes derived from Methylidenecyclopropabenzene. |
| Q81305684 | Ab initio and DFT study of the inner mechanism and dynamic stereochemistry of electrophilic addition reaction of bromine to bisbenzotetracyclo[6.2.2.2(3,6).0 (2,7)]tetradeca-4,9,11,13-tetraene |
| Q46775299 | Ab initio and DFT study on the electrophilic addition of bromine to endo-tricyclo[3.2.1.0(2,4)]oct-6-ene |
| Q83299951 | Ab initio and DFT study on the electrophilic addition reaction of bromine to tetracyclo[5.3.0.0(2,6).0 (3,10)]deca-4,8-diene |
| Q91556752 | Ab initio and NBO studies of methyl internal rotation in 1-methyl-2(1H)-quinolinone: effect of aromatic substitution to 1-methyl-2(1H)-pyridone |
| Q51427262 | Ab initio and density functional theoretical design and screening of model crown ether based ligand (host) for extraction of lithium metal ion (guest): effect of donor and electronic induction. |
| Q48196963 | Ab initio and density functional theory (DFT) studies on triflic acid with water and protonated water clusters |
| Q83978977 | Ab initio calculation of the geometries, stabilities, and electronic properties for the bimetallic Be2Au(n) (n = 1-9) clusters: comparison with pure gold clusters |
| Q88477562 | Ab initio calculations of ionic hydrocarbon compounds with heptacoordinate carbon |
| Q44864597 | Ab initio calculations of molecular properties of low-lying electronic states of 2-cyclopenten-1-one--link with biological activity |
| Q46506756 | Ab initio calculations on the thermodynamic properties of azaborospiropentanes |
| Q46782375 | Ab initio computational insight into the ion-pair S(N)2 reaction of lithium isothiocyanate and methyl fluoride in the gas phase and in acetone solution |
| Q51961295 | Ab initio construction of all-atom loop conformations. |
| Q50230496 | Ab initio investigation of electric and magnetic dipole electronic transitions in the complex of oxygen with benzene. |
| Q90959328 | Ab initio molecular dynamics of free radical-induced oxidation of ergothioneine |
| Q48257776 | Ab initio molecular dynamics of the reactivity of vitamin C toward hydroxyl and HO₂/O⁻₂ radicals. |
| Q45892487 | Ab initio molecular dynamics simulation on the formation process of He@C₆₀ synthesized by explosion. |
| Q51584046 | Ab initio molecular orbital and density functional studies on the ring-opening reaction of oxetene. |
| Q53542285 | Ab initio molecular simulations for proposing novel peptide inhibitors blocking the ligand-binding pocket of urokinase receptor. |
| Q46710365 | Ab initio multireference study of Hetero-Diels-Alder reaction of buta-1,3-diene with alkyl glyoxylates |
| Q51569821 | Ab initio parameterization of YFF1, a universal force field for drug-design applications. |
| Q96033889 | Ab initio predictions for the reaction mechanism and orbital topological properties of the formation of Neptunimine, Plutonimine, and its side products |
| Q87951252 | Ab initio scrutiny of endohedral C20 fullerenes implanted in between gold electrodes |
| Q84229619 | Ab initio simulation of the effect of the potential of water on the electronic structure of arginine |
| Q52039795 | Ab initio structure of human seminal plasma prostatic inhibin gives significant insight into its biological functions. |
| Q91955913 | Ab initio studies of adsorption of Haloarenes on Heme group |
| Q46113579 | Ab initio studies of receptor interactions with AMPA ((S)-2-amino-3-(3-hydroxy-5-methyl-4-isoxazolyl) propionic acid) and kainic acid (2S-(2 alpha, 3 beta, 4 beta))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid |
| Q94596506 | Ab initio studies of the effect of the fluorination on deprotonation reaction of the benzene sulfonic acid |
| Q57122595 | Ab initio studies on the decomposition kinetics of CF3OCF2O radical |
| Q82965542 | Ab initio studies on the reactivity of the CF3OCH 2O radical: thermal decomposition vs. reaction with O2 |
| Q84310368 | Ab initio study of MKr(n)²⁺(M = Cu, Ag, and Au, n = 1-6) clusters |
| Q50520962 | Ab initio study of electron transport in 4-(3-nitro-4-tetrafluorophenylthiolate-ethynyl, phenylethynyl) benzenethiolate. |
| Q38688721 | Ab initio study of hydrogen bonding in the H3PO2 dimer and H3PO2-DMF complex. |
| Q84060830 | Ab initio study of mechanism of forming a spiro-heterocyclic ring compound with Si and Ge between dimethylsilylene germylidene (Me(2)Si = Ge:) and acetone |
| Q44510147 | Ab initio study of phenyl benzoate: structure, conformational analysis, dipole moment, IR and Raman vibrational spectra |
| Q88062870 | Ab initio study of polar and non-polar aprotic solvents effects on some 3-hydroxychromones and 3-hydroxyquinolones derivatives |
| Q104798895 | Ab initio study of spectroscopic properties at anharmonic force fields of LiNH2 |
| Q87320192 | Ab initio study of the structures and electronic states of small neutral and ionic DABCO--Ar(n) clusters |
| Q43963280 | Ab initio study of weakly bound halogen complexes: RX⋯PH3. |
| Q92301441 | Ab initio study on the six lowest energy conformers of iso-octane: conformational stability, barriers to internal rotation, natural bond orbital and first-order hyperpolarizability analyses, UV and NMR predictions, spectral temperature sensitivity, |
| Q85243235 | Ab-initio study of anisotropic and chemical surface modifications of β-SiC nanowires |
| Q51106330 | Ab-initio study of structural, electronic, and transport properties of zigzag GaP nanotubes. |
| Q50222993 | Accesses to electronic structures and the excited states of blue luminescent copper(I) complexes containing N-heterocyclic carbene ligands: a DFT/TDDFT exploitation. |
| Q57266113 | Accessible haptic technology for drug design applications |
| Q90757942 | Accuracy of auxiliary density functional theory hybrid calculations for activation and reaction enthalpies of pericyclic reactions |
| Q50238537 | Accuracy of color prediction of anthraquinone dyes in methanol solution estimated from first principle quantum chemistry computations. |
| Q43637585 | Accuracy of density functionals in the description of dispersion interactions and IR spectra of phosphates and phosphorylated compounds |
| Q50802514 | Accurate Gaussian basis sets for atomic and molecular calculations obtained from the generator coordinate method with polynomial discretization. |
| Q51053780 | Accurate calculation of the ionization energies of the chlorine lone pairs in 1,1,1-trifluoro-2-chloroethane (HCFC-133a). |
| Q80089148 | Accurate gas phase acidities of carboxylic acids estimated by scaling the vibrational contribution of ab initio Gibbs free energies |
| Q46194484 | Accurate micro- and macro- gas phase basicities of hydroxyl-radical-modified pyrimidines estimated by advanced quantum chemistry methods |
| Q48062426 | Accurate prediction of emission energies with TD-DFT methods for platinum and iridium OLED materials. |
| Q34083570 | Accurate prediction of the binding free energy and analysis of the mechanism of the interaction of replication protein A (RPA) with ssDNA. |
| Q87402585 | Accurate simulation of geometry, singlet-singlet and triplet-singlet excitation of cyclometalated iridium(III) complex |
| Q46863803 | Acetylcholine nicotinic receptors: finding the putative binding site of allosteric modulators using the "blind docking" approach |
| Q46598763 | Acetylene chain reaction on hydrogenated boron nitride monolayers: a density functional theory study |
| Q83288921 | Acetylene hydrogenation on anatase TiO2(101) supported Pd4 cluster: oxygen deficiency effect |
| Q51099871 | Acidity in DMSO from the embedded cluster integral equation quantum solvation model. |
| Q93054995 | Acidity of the chlorinated phenols: DFT study and experiential affirmation |
| Q90047203 | Acrylic acid hydrodeoxygenation reaction mechanism over molybdenum carbide studied by DFT calculations |
| Q83841390 | Activation energies of selenoxide elimination from Se-substituted selenocysteine |
| Q51574892 | Activation of the cisplatin and transplatin complexes in solution with constant pH and concentration of chloride anions; quantum chemical study. |
| Q47696153 | Active components of frequently used β-blockers from the aspect of computational study |
| Q50901057 | Active site binding modes of inhibitors of Staphylococcus aureus mevalonate diphosphate decarboxylase from docking and molecular dynamics simulations. |
| Q44703618 | Active site modeling in copper azurin molecular dynamics simulations |
| Q54298283 | Acute aquatic toxicity of organic solvents modeled by QSARs. |
| Q43665617 | Acylglucuronide in alkaline conditions: migration vs. hydrolysis. |
| Q51855869 | Acylthiocarbamates as non-nucleoside HIV-1 reverse transcriptase inhibitors: docking studies and ligand-based CoMFA and CoMSIA analyses. |
| Q52018827 | Addition and expansion theorems for complete orthonormal sets of exponential-type orbitals in coordinate and momentum representations. |
| Q53269438 | Addition of ethylene to a π-conjugated two-dimensional nickel-based organometallic framework with implications for olefin separation. |
| Q91278006 | Addition of tryptophan methyl-ester on [60]fullerene: theoretical investigation of the mechanisms of azomethine ylides and fulleropyrrolidine formation |
| Q73402020 | Addition theorems for Slater-type orbitals and their application to multicenter multielectron integrals of central and noncentral interaction potentials |
| Q51979707 | Addition theorems for Slater-type orbitals in momentum space and their application to three-center overlap integrals. |
| Q96307422 | Adenine based molecular junction as biosensor for detection of toxic phosgene gas |
| Q43540559 | Adsorption and decomposition mechanism of hexogen (RDX) on Al(111) surface by periodic DFT calculations. |
| Q91758447 | Adsorption and dissociation of gas-phase HCl molecules on Al17q (q = -2 - +3) ions |
| Q51739066 | Adsorption and dissociation of sulfur-based toxic gas molecules on silicene nanoribbons: a quest for high-performance gas sensors and catalysts. |
| Q79859174 | Adsorption and phase transitions in adsorbed systems: structural properties of CCl4 layers adsorbed on a graphite surface |
| Q46689762 | Adsorption and spin state properties of Cr, Ni, Mo, and Pt deposited on Li⁺ and Na⁺ monovalent cation impurities of MgO (001) surface: DFT calculations |
| Q91680874 | Adsorption behavior of mercuric oxide clusters on activated carbon and the effect of SO2 on this adsorption: a theoretical investigation |
| Q53551732 | Adsorption behaviors of monomer and dimer of formic acid on Pt(111) in the absence and presence of water. |
| Q46171461 | Adsorption into the MFI zeolite of aromatic molecule of biological relevance. Investigations by Monte Carlo simulations. |
| Q83327391 | Adsorption mechanism of single guanine and thymine on single-walled carbon nanotubes |
| Q87797201 | Adsorption of 2,3,7,8-tetrochlorodibenzo-p-dioxins on intrinsic, defected, and Ti (N, Ag) doped graphene: a DFT study |
| Q46268413 | Adsorption of CO and NO molecules onto pentagonal clusters of aluminum: a DFT study |
| Q85206979 | Adsorption of CO molecule on AlN nanotubes by parallel electric field |
| Q46120025 | Adsorption of CO on Cu (110) and (100) surfaces using COSMO-based DFT. |
| Q50458384 | Adsorption of HCN on reduced graphene oxides: a first-principles study. |
| Q87657674 | Adsorption of Mn atom on pristine and defected graphene: a density functional theory study |
| Q100756527 | Adsorption of acetylene on Sn-doped Ni(111) surfaces: a density functional study |
| Q99552416 | Adsorption of acetylsalicylic acid on the aluminum nitride nanotube in both gas and solvent medium: a DFT study |
| Q45350094 | Adsorption of amino acids on the magnetite-(111)-surface: a force field study |
| Q91480018 | Adsorption of carbon dioxide and ammonia in transition metal-doped boron nitride nanotubes |
| Q87116774 | Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets |
| Q48042783 | Adsorption of dihalogen molecules on pristine graphene surface: Monte Carlo and molecular dynamics simulation studies |
| Q94555832 | Adsorption of hazardous atoms on the surface of TON zeolite and bilayer silica: a DFT study |
| Q91628223 | Adsorption of light mercaptans over metal (Co, Cu, Fe, Ni) doped hexagonal boron nitride nanosheets: a first-principles study |
| Q88955877 | Adsorption of phenylacetylene and styrene on palladium surface: a DFT study |
| Q58858336 | Aggregation of Kanamycin A: dimer formation with physiological cations |
| Q91021658 | Alkali ion influence on structure and stability of fibrillar amyloid-β oligomers |
| Q87642604 | Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-3-methylimidazolium chloride |
| Q43021666 | All-atom structures and calcium binding sites of the bacterial photosynthetic LH1-RC core complex from Thermochromatium tepidum. |
| Q91715678 | All-electron basis sets augmented with diffuse functions for He, Ca, Sr, Ba, and lanthanides: application in calculations of atomic and molecular properties |
| Q82794541 | All-electron scalar relativistic calculation of water molecule adsorption onto small gold clusters |
| Q45956993 | AllerTOP v.2--a server for in silico prediction of allergens. |
| Q42150095 | Allosteric transition and binding of small molecule effectors causes curvature change in central β-sheets of selected enzymes |
| Q28298005 | Alpha particle chemistry. On the formation of stable complexes between He2+ and other simple species: implications for atmospheric and interstellar chemistry |
| Q39279150 | Altered torquoselectivity of fluorine in the iron-tricarbonyl-mediated thermal ring opening of 3-fluorocyclobutene: a density-functional exploration |
| Q44675052 | Alternative analytical forms to model diatomic systems based on the deformed exponential function |
| Q90318611 | Aluminum cluster for CO and O2 adsorption |
| Q102212381 | Amine-functionalized ionic liquids for CO2 capture |
| Q43276113 | Aminequinone-hydroxylquinoneimine tautomeric equilibrium revisited: molecular modeling study of the tautomeric equilibrium and substituent effects in 4-(4-R-phenylamino)naphthalene-1,2-diones. |
| Q88222816 | Amino acid adsorption on anatase (101) surface at vacuum and aqueous solution: a density functional study |
| Q82519004 | Aminoglycoside induced nephrotoxicity: molecular modeling studies of calreticulin-gentamicin complex |
| Q37185609 | Ammonium adsorption on Brønsted acidic centers on low-index vanadium pentoxide surfaces. |
| Q91955898 | Amyloid beta oligomers: how pH influences over trimer and pentamer structures? |
| Q57311018 | An Evaluation of the MM+ Force Field |
| Q98568776 | An MD-based systematic study on the mechanical characteristics of a novel hybrid CNT/graphene drug carrier |
| Q51499473 | An ONIOM investigation on anion recognition of alkali-metal complexes with diurea calix[4]arene receptor. |
| Q58607634 | An Occam's razor approach to chemical hardness: lex parsimoniae |
| Q83802478 | An ab initio quantum mechanical drug designing procedure: application to the design of balanced dual ACE/NEP inhibitors |
| Q33195923 | An ab initio study of di- and trifluorobenzene-benzene complexes as relevant to carbonic anhydrase II-drug interactions |
| Q60459608 | An ab initio study of the formation of alkoxy radicals by reactions of simple alkenes with the OH radical |
| Q46800311 | An ab initio study of the guanidinium groups in saxitoxin |
| Q86275126 | An ab initio study on the concerted interaction between chalcogen and pnicogen bonds |
| Q85412613 | An ab initio study on tunability of σ-hole interactions in XHS:PH2Y and XH2P:SHY complexes (X = F, Cl, Br; Y = H, OH, OCH3, CH3, C2H5, and NH2) |
| Q49797774 | An accurate comparative theoretical study of the interaction of furan, pyrrole, and thiophene with various gaseous analytes. |
| Q96956563 | An adaptive design approach for defects distribution modeling in materials from first-principle calculations |
| Q52008637 | An algorithm to filter out packing arrangements based on steric clashes |
| Q51109262 | An all-atom force field developed for Zn₄O(RCO₂)₆ metal organic frameworks. |
| Q45948625 | An analysis of hydrophobic interactions of thymidylate synthase with methotrexate: free energy calculations involving mutant and native structures bound to methotrexate. |
| Q104136916 | An analysis of structural phase transition and allied properties of cubic ReN and MoN compounds |
| Q89251394 | An analysis of the interactions between folic acid and aromatic guest molecules |
| Q30370939 | An approach to creating a more realistic working model from a protein data bank entry |
| Q54645670 | An assessment of DFT methods for predicting the thermochemistry of ion-molecule reactions of group 14 elements (Si, Ge, Sn). |
| Q53728751 | An assessment to evaluate the validity of different methods for the description of some corrosion inhibitors. |
| Q51346200 | An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants. |
| Q51084712 | An efficient ab initio DFT and PCM assessment of the potentiometric selectivity of a salophen type Schiff base. |
| Q53386448 | An electro-optical and electron injection study of benzothiazole-based squaraine dyes as efficient dye-sensitized solar cell materials: a first principles study. |
| Q47891214 | An evaluation of the reliability of the characterization of the porous structure of activated carbons based on incomplete nitrogen adsorption isotherms |
| Q60933362 | An examination of the nature of localized molecular orbitals and their value in understanding various phenomena that occur in organic chemistry |
| Q45736113 | An experimental and theoretical approach to the molecular structure of 2-(4-[3-(2,5-dimethylphenyl)-3-methylcyclobutyl]thiazol-2-yl)isoindoline-1,3-dione. |
| Q44398317 | An experimental and theoretical structural study of 5-amino-3-methylisoxazolo-4-carboxylic acid p-chlorophenylamide. |
| Q39626299 | An experimental and theoretical study of the enantioselective deprotonation of cyclohexene oxide with isopinocampheyl-based chiral lithium amides |
| Q51576182 | An extended aqueous solvation model based on atom-weighted solvent accessible surface areas: SAWSA v2.0 model. |
| Q52382052 | An extension of the Marcus equation: the Marcus potential energy function. |
| Q51247213 | An implementation of hydrophobic force in implicit solvent molecular dynamics simulation for packed proteins. |
| Q84050315 | An important factor in relation to shock-induced chemistry: resonance energy |
| Q43159594 | An improved generalized AMBER force field (GAFF) for urea |
| Q88564146 | An improved stochastic fractal search algorithm for 3D protein structure prediction |
| Q91569164 | An in silico design of bioavailability for kinase inhibitors evaluating the mechanistic rationale in the CYP metabolism of erlotinib |
| Q47997737 | An in-silico insight into the substrate binding characteristics of the active site of amorpha-4, 11-diene synthase, a key enzyme in artemisinin biosynthesis |
| Q35700620 | An information-carrying and knowledge-producing molecular machine. A Monte-Carlo simulation |
| Q44580362 | An information-theoretic classification of amino acids for the assessment of interfaces in protein-protein docking |
| Q38397136 | An innovative synergistic grid approach to the computational study of protein aggregation mechanisms. |
| Q52991673 | An insight into hydration structure of sodium glycinate from ab initio quantum chemical study. |
| Q91021380 | An insight into paracetamol and its metabolites using molecular docking and molecular dynamics simulation |
| Q53369835 | An insight into the interaction of L-proline with the transition metal cations Fe(2+), Co(2+), Ni(2+): a gas phase theoretical study. |
| Q39113056 | An insight into the structures, stabilities, and bond character of B(n)Pt (n=1∼6) clusters |
| Q46567875 | An insilico approach to high altitude pulmonary edema - Molecular modeling of human beta2 adrenergic receptor and its interaction with Salmeterol & Nifedipine |
| Q51289564 | An intermediate level of approximation for computing the dual descriptor. |
| Q86078859 | An interpretation of the phenol nitration mechanism in the gas phase using G3(MP2)//B3-CEP theory |
| Q46235070 | An interrupted beta-propeller and protein disorder: structural bioinformatics insights into the N-terminus of alsin |
| Q89184420 | An investigation into possible quantum chaos in the H2 molecule under intense laser fields via Ehrenfest phase space (EPS) trajectories |
| Q37737580 | An investigation into the applicability of the semiempirical method PM7 for modeling the catalytic mechanism in the enzyme chymotrypsin |
| Q51648679 | An investigation of folic acid-protein association sites and the effect of this association on folic acid self-assembly. |
| Q28266340 | An overview of halogen bonding |
| Q46486603 | An unusual feature of end-substituted model carbon (6,0) nanotubes |
| Q57990931 | Analyses of cobalt–ligand and potassium–ligand bond lengths in metalloproteins: trends and patterns |
| Q46855605 | Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation. |
| Q38358110 | Analysis of a three-dimensional structure of human acidic mammalian chitinase obtained by homology modeling and ligand binding studies |
| Q44702184 | Analysis of anisotropic effects in trinuclear metal carbonyl compounds by visualization of through-space NMR shielding |
| Q45132328 | Analysis of clinically relevant substrates of CYP2B6 enzyme by computational methods |
| Q86788276 | Analysis of degradation mechanism of disperse orange 25 in supercritical water oxidation using molecular dynamic simulations based on the reactive force field |
| Q51861207 | Analysis of diatomic bond dissociation and formation in terms of the reaction force and the position-dependent reaction force constant. |
| Q30331163 | Analysis of distributions of amino acids in the primary structure of tumor suppressor p53 family according to the random mechanism. |
| Q92597424 | Analysis of lowest energy transitions at TD-DFT of pyrene in vacuum and solvent |
| Q48160077 | Analysis of molecular and (di)atomic dual-descriptor functions and matrices |
| Q51830386 | Analysis of oligomeric proteins during unfolding by pH and temperature. |
| Q84275293 | Analysis of structural water and CH···π interactions in HIV-1 protease and PTP1B complexes using a hydrogen bond prediction tool, HBPredicT |
| Q84382161 | Analysis of surface cavity in serpin family reveals potential binding sites for chemical chaperone to reduce polymerization |
| Q53744418 | Analysis of the antioxidant activity of 4-(5-chloro-2-hydroxyphenylamino)-4-oxobut-2-enoic acid derivatives using quantum-chemistry descriptors and molecular docking. |
| Q79882447 | Analysis of the differences in the folding mechanisms of c-type lysozymes based on contact maps constructed with interresidue average distances |
| Q73749084 | Analysis of the effect of electrostatic energy truncation in molecular dynamics simulations of immunoglobulin G light chain dimer |
| Q86886447 | Analysis of the flexibility and stability of the structure of magainin in a bilayer, and in aqueous and nonaqueous solutions using molecular dynamics simulations |
| Q81258239 | Analysis of the interactions of ribonuclease inhibitor with kanamycin |
| Q35267051 | Analysis of the structure and dynamics of human serum albumin |
| Q91417415 | Analysis of two novel 1-4 quinolinone structures with bromine and nitrobenzyl ligands |
| Q89934335 | Analysis of uric acid adsorption on armchair silicene nanoribbons: a DFT study |
| Q51591115 | Analytical evaluation of Coulomb potential generated by multielectron molecule at arbitrary positions in space using one-range addition theorems of Slater type orbitals. |
| Q89127465 | Analyzing ZnO clusters through the density-functional theory |
| Q64448948 | Analyzing of expression of novel polypeptide complexes consisting of Shiga toxin B subunit and Adherence Fimbriae of Escherichia coli based on in silico modeling |
| Q53036018 | Analyzing the substitution effect on the CoMFA results within the framework of density functional theory (DFT). |
| Q53719572 | Anchoring groups for dyes in p-DSSC application: insights from DFT. |
| Q47219279 | Anesthetic activity and the electrostatic potential (revisited). |
| Q81442557 | Anharmonic compression of the glitter lattice |
| Q83264336 | Anion recognition based on halogen bonding: a case study of macrocyclic imidazoliophane receptors |
| Q46621292 | Anion recognition by azophenol thiourea-based chromogenic sensors: a combined DFT and molecular dynamics investigation |
| Q86628618 | Anisotropy and roughness of the solid-liquid interface of BCC Fe |
| Q48950518 | Anomeric and rotameric preferences of glucopyranose in vacuo, water and organic solvents. |
| Q46028088 | Anthranilate derivatives as TACE inhibitors: docking based CoMFA and CoMSIA analyses. |
| Q33720784 | Anti-tubercular drug designing by structure based screening of combinatorial libraries |
| Q39821880 | Anticancer activity of nucleoside analogues: a density functional theory based QSAR study |
| Q39358570 | Antifungal effect of 4-arylthiosemicarbazides against Candida species. Search for molecular basis of antifungal activity of thiosemicarbazide derivatives. |
| Q93001709 | Antimicrobial peptide ROAD-1 triggers phase change in local membrane environment to execute its activity |
| Q53825725 | Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors. |
| Q50101669 | Antioxidant activity of omega-3 derivatives and their delivery via nanocages and nanocones: DFT and experimental in vivo investigation. |
| Q43271618 | Antioxidant mechanisms of Quercetin and Myricetin in the gas phase and in solution--a comparison and validation of semi-empirical methods. |
| Q113904872 | Antioxidation activity of molecular hydrogen via protoheme catalysis in vivo: an insight from ab initio calculations |
| Q50438890 | Antiradical capacity of ommochromes. |
| Q84286230 | Antitumor activity of bent metallocenes: electronic structure analysis using DFT computations |
| Q42744084 | Apparent basicities of the surfaces characterizing the dominant crystal habits of distinct polymorphic forms of 4-aminosulfonamide |
| Q51038068 | Application of 4D-QSAR studies to a series of benzothiophene analogs. |
| Q83509020 | Application of a SCC-DFTB QM/MM approach to the investigation of the catalytic mechanism of fatty acid amide hydrolase |
| Q55432541 | Application of a computational model of natural deep eutectic solvents utilizing the COSMO-RS approach for screening of solvents with high solubility of rutin. |
| Q100960088 | Application of a quantum genetic algorithm and QTAIM analysis in the study of structural and electronic properties of neutral bimetallic clusters NaxLiy (4 ≤ x + y ≤ 10) |
| Q81607569 | Application of artificial neural networks for predicting the aqueous acidity of various phenols using QSAR |
| Q84395800 | Application of docking-based comparative intermolecular contacts analysis to validate Hsp90α docking studies and subsequent in silico screening for inhibitors |
| Q89898231 | Application of dual descriptor to understand the activity of C u/Z r O 2 catalysts in the water gas shift reaction |
| Q51583668 | Application of electron conformational-genetic algorithm approach to 1,4-dihydropyridines as calcium channel antagonists: pharmacophore identification and bioactivity prediction. |
| Q39729875 | Application of information theory to feature selection in protein docking |
| Q57464008 | Application of molecular dynamics simulations to design a dual-purpose oligopeptide linker sequence for fusion proteins |
| Q51683998 | Application of polythiophene to methanol vapor detection: an ab initio study. |
| Q51046707 | Application of semiempirical electronic structure theory to compute the force generated by a single surface-mounted switchable rotaxane. |
| Q50609943 | Application of the PM6 method to modeling proteins. |
| Q36661688 | Application of the PM6 method to modeling the solid state |
| Q89217077 | Application of the quantum mechanical IEF/PCM-MST hydrophobic descriptors to selectivity in ligand binding |
| Q46751302 | Applications of natural orbitals for chemical valence in a description of bonding in conjugated molecules |
| Q51584662 | Applications of the ETS-NOCV method in descriptions of chemical reactions. |
| Q30387249 | Applying PyRosetta molecular energies to separate properly oriented protein models from mirror models, obtained from contact maps |
| Q97070385 | Approximate energy spectra of improved generalized Mobius square potential (IGMSP) for some diatomic hydride molecules |
| Q47432554 | Aqueous solubility of a diatomic molecule as a function of its size & electronegativity difference |
| Q47422684 | Aqueous solubility of a simple (single-carbon) organic molecule as a function of its size & dipole moment |
| Q44257010 | Aqueous solvent effects on the conformational space of tryptamine. Structural and electronic analysis |
| Q84229623 | Architecture, electronic structure and stability of TM@Ge(n) (TM = Ti, Zr and Hf; n = 1-20) clusters: a density functional modeling |
| Q51400181 | Architectures, electronic structures, and stabilities of Cu-doped Ge n clusters: density functional modeling. |
| Q100478844 | Are all-atom any better than united-atom force fields for the description of liquid properties of alkanes? |
| Q84282701 | Are amino groups advantageous to insensitive high explosives (IHEs)? |
| Q48096402 | Are beryllium-containing biphenyl derivatives efficient anion sponges? |
| Q43238960 | Are density functional theory predictions of the Raman spectra accurate enough to distinguish conformational transitions during amyloid formation? |
| Q85076947 | Are formal oxidation states above one viable in cyclopentadienylcopper cyanides? |
| Q89110681 | Are homoleptic complexes of ethylene with group 12 metals isolable in solution? A DFT study |
| Q35007693 | Arginine interactions with anatase TiO2 (100) surface and the perturbation of 49Ti NMR chemical shifts--a DFT investigation: relevance to Renu-Seeram bio solar cell |
| Q92078358 | Argo: a data analysis program for quantum chemical calculations |
| Q48778355 | Arm retraction and escape transition in semi-flexible star polymer under cylindrical confinement. |
| Q86039986 | Armchair BN nanotubes--levothyroxine interactions: a molecular study |
| Q79668969 | Aromatic C20F20 cage and its endohedral complexes X@C20F20 (X = H-, F-, Cl-, Br-, H, He) |
| Q82083627 | Aromatic character of heptafulvene and its complexes with halogen atoms |
| Q80629289 | Aromaticity and electronic properties of Heterosuperbenzene (Heterohexabenzocoronene) |
| Q83520033 | Aromaticity and kinetic stability of fullerene C₃₆ isomers and their molecular ions |
| Q51663677 | Aromaticity balance, π-electron cooperativity and H-bonding properties in tautomerism of salicylideneaniline: the quantum theory of atoms in molecules (QTAIM) approach. |
| Q42739364 | Aromaticity in cyanuric acid |
| Q88045496 | Aromaticity of azines through dyotropic double hydrogen transfer reaction |
| Q47572148 | Aromaticity of graphene nanoflakes in a new way: fragment analysis by combination of the nucleus-independent chemical shifts and the anisotropy of current induced density |
| Q87250098 | Aromaticity of the completely annelated tetraphenylenes: NICS and GIMIC characterization |
| Q54188090 | Aromaticity, response, and nonlinear optical properties of sumanene modified with boron and nitrogen atoms. |
| Q87442396 | Arsenic interactions with a fullerene-like BN cage in the vacuum and aqueous phase |
| Q50277392 | Artocarpus altilis CG-901 alters critical nodes in the JH1-kinase domain of Janus kinase 2 affecting upstream JAK/STAT3 signaling. |
| Q45043163 | Assessing modern GGA functionals for solids |
| Q30427012 | Assessing the accuracy of the general AMBER force field for 2,2,2-trifluoroethanol as solvent |
| Q38835358 | Assessing the dispersive and electrostatic components of the selenium-aromatic interaction energy by DFT. |
| Q85427651 | Assessing the quantum mechanical level of theory for prediction of linear and nonlinear optical properties of push-pull organic molecules |
| Q84785565 | Assessing the reactivation efficacy of hydroxylamine anion towards VX-inhibited AChE: a computational study |
| Q91977326 | Assessment of SAPT(DFT) with meta-GGA functionals |
| Q48612738 | Assessment of TDDFT- and CIS-based methods for calculating fluorescence spectra of (dibenzoylmethanato)boron difluoride exciplexes with aromatic hydrocarbons. |
| Q89160862 | Assessment of density prediction methods based on molecular surface electrostatic potential |
| Q93163477 | Assessment of dynamical properties of mercaptopurine on the peptide-based metal-organic framework in response to experience of external electrical fields: a molecular dynamics simulation |
| Q48212835 | Assessment of ten density functionals through the use of local hyper-softness to get insights about the catalytic activity : Iron-based organometallic compounds for ethylene polymerization as testing molecules. |
| Q49943490 | Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexes. |
| Q50492384 | Assessment of the photosensitization properties of cationic porphyrins in interaction with DNA nucleotide pairs. |
| Q38645237 | Assessment of various DFT, DFT-D, and MP2 methods for studying FOX-7 detonation properties |
| Q92741341 | Asymmetric ligand binding in homodimeric Enterobacter cloacae nitroreductase yields the Michaelis complex for nitroaromatic substrates |
| Q96433022 | Atmospheric chemistry of CFCl2O2: a theoretical study on mechanisms and kinetics of the CFCl2O2 + ClO reaction |
| Q88019403 | Atom-based 3D-QSAR, molecular docking and molecular dynamics simulation assessment of inhibitors for thyroid hormone receptor α and β |
| Q92190167 | Atomic shells according to ionization energies |
| Q92829072 | Atomic-level reconstruction of biomolecules by a rigid-fragment- and local-frame-based (RF-LF) strategy |
| Q91447611 | Atomistic analysis of the thermomechanical properties of Sn-Ag-Cu solder materials at the nanoscale with the MEAM potential |
| Q54294766 | Atomistic insights into the lung cancer-associated L755P mutation in HER2 resistance to lapatinib: a molecular dynamics study. |
| Q92042345 | Atomistic investigation on effect of Ca doping ratio on mechanical behaviors of nanocrystalline Mg-Ca alloys |
| Q100753539 | Atomistic liquid crystalline structures of discotic bent-core-like mesogens formed by hydrogen bonding and interchain interactions |
| Q84014331 | Atomistic modeling of apatite-collagen composites from molecular dynamics simulations extended to hyperspace |
| Q83520017 | Atomistic modeling of parylene-metal interactions for surface micro-structuring |
| Q84590126 | Atomistic modeling of water diffusion in hydrolytic biomaterials |
| Q43968113 | Atomistic simulation studies of the α/β-glucoside and galactoside in anhydrous bilayers: effect of the anomeric and epimeric configurations |
| Q89161378 | Atomistic simulation study of influence of Al2O3-Al interface on dislocation interaction and prismatic loop formation during nano-indentation on Al2O3-coated aluminum |
| Q50960723 | Atomistic simulation study of tensile deformation in nanocrystalline and single-crystal Au. |
| Q82466718 | Atomistic simulations of materials for optical chemical sensors: DFT-D calculations of molecular interactions between gas-phase analyte molecules and simple substrate models |
| Q51084877 | Atomistic study of mono/multi-atomic vacancy defects on the mechanical characterization of boron-doped graphene sheets. |
| Q50688563 | Attaching an alkali metal atom to an alkaline earth metal oxide (BeO, MgO, or CaO) yields a triatomic metal oxide with reduced ionization potential and redirected polarity. |
| Q47262316 | AutoMotif Server for prediction of phosphorylation sites in proteins using support vector machine: 2007 update |
| Q33331891 | Automated conformational energy fitting for force-field development. |
| Q44796648 | Automatic prediction of flexible regions improves the accuracy of protein-protein docking models |
| Q37735759 | Average local ionization energy: A review |
| Q53464249 | B2(BO)6 0/- and B 2(BS) 6 0/- doubly bridged structures containing BO or BS as ligands. |
| Q39518405 | B30H8, B39H9(2-), B42H10, B48H10, and B72H12: polycyclic aromatic snub hydroboron clusters analogous to polycyclic aromatic hydrocarbons |
| Q98624366 | B3LYP, M06 and B3PW91 DFT assignment of nd8 metal-bis-(N-heterocyclic carbene) complexes |
| Q89357776 | BODIPY for photodynamic therapy applications: computational study of the effect of bromine substitution on 1O2 photosensitization |
| Q84660072 | BON-BONs: cyclic molecules with a boron-oxygen-nitrogen backbone. Computational studies of their thermodynamic properties |
| Q91571481 | BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals |
| Q91442620 | Bacterial flagellar switching: a molecular mechanism directed by the logic of an electric motor |
| Q51636148 | Bacterial nitric oxide reductase: a mechanism revisited by an ONIOM (DFT:MM) study. |
| Q95648876 | Balanced polarizable Drude force field parameters for molecular anions: phosphates, sulfates, sulfamates, and oxides |
| Q47441511 | Band-gap engineering of halogenated silicon nanowires through molecular doping |
| Q33259757 | Bayesian data mining of protein domains gives an efficient predictive algorithm and new insight |
| Q48372751 | Behavior of BsoBI endonuclease in the presence and absence of DNA. |
| Q91252900 | Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy |
| Q88945842 | Benchmark of different charges for prediction of the partitioning coefficient through the hydrophilic/lipophilic index |
| Q62567030 | Benchmark studies of UV–vis spectra simulation for cinnamates with UV filter profile |
| Q91857813 | Benchmark study of benzamide derivatives and four novel theoretically designed (L1, L2, L3, and L4) ligands and evaluation of their biological properties by DFT approaches |
| Q89207762 | Benchmark, DFT assessments, cooperativity, and energy decomposition analysis of the hydrogen bonds in HCN/HNC oligomeric complexes |
| Q38978670 | Benchmarking DFT methods with small basis sets for the calculation of halogen-bond strengths. |
| Q92618992 | Benchmarking and optimization of molecular simulation models of zinc dialkyldithiophosphate and calcium sulfonate oil additives |
| Q60425296 | Benchmarking coupled cluster methods on singlet excited states of nucleobases |
| Q84744764 | Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs |
| Q46389193 | Benchmarking pKa prediction methods for Lys115 in acetoacetate decarboxylase |
| Q38679677 | Benchmarking semiempirical and DFT methods for the interaction of thiophene and diethyl sulfide molecules with a Ti(OH)4(H2O) cluster |
| Q39337905 | Benchmarking the DFT methodology for assessing antioxidant-related properties: quercetin and edaravone as case studies. |
| Q57047335 | Bergenin: a computationally proven promising scaffold for novel galectin-3 inhibitors |
| Q91572117 | Beryllium bonding: insights from the σ- and π-hole analysis |
| Q50075199 | Bidimensional perovskite systems for spintronic applications. |
| Q44778055 | Binding affinity of hydroxamate inhibitors of matrix metalloproteinase-2. |
| Q84346892 | Binding effects of Mn²⁺ and Zn²⁺ ions on the vibrational properties of guanine-cytosine base pairs in the Watson-Crick and Hoogsteen configurations |
| Q83627987 | Binding efficiencies of carbohydrate ligands with different genotypes of cholera toxin B: molecular modeling, dynamics and docking simulation studies |
| Q46130741 | Binding free energy calculations of N-sulphonyl-glutamic acid inhibitors of MurD ligase |
| Q95801438 | Binding free energy of selected anticancer compounds to DNA--theoretical calculations |
| Q84267290 | Binding mechanism between Hsp90 and Sgt1 explored by homology modeling and molecular dynamics simulations in rice |
| Q42048708 | Binding mode of ecdysone agonists to the receptor: comparative modeling and docking studies |
| Q96033251 | Binding modes of cabazitaxel with the different human β-tubulin isotypes: DFT and MD studies |
| Q39751752 | Binding of BIS like and other ligands with the GSK-3β kinase: a combined docking and MM-PBSA study |
| Q47735225 | Binding of anticancer drug daunomycin to a TGGGGT G-quadruplex DNA probed by all-atom molecular dynamics simulations: additional pure groove binding mode and implications on designing more selective G-quadruplex ligands |
| Q43242963 | Binding of arachidonic acid and two flavonoid inhibitors to human 12- and 15-lipoxygenases: a steered molecular dynamics study. |
| Q57792514 | Binding of calcium cations with three different types of oxygen-based functional groups of superplasticizers studied by atomistic simulations |
| Q93381117 | Binding of histamine to the H1 receptor-a molecular dynamics study |
| Q88993136 | Binding of indomethacin methyl ester to cyclooxygenase-2. A computational study |
| Q34185328 | Binding of rhodamine B and kiton red S to cucurbit[7]uril: density functional investigations. |
| Q57896967 | Binding properties of SUMO-interacting motifs (SIMs) in yeast |
| Q38344912 | Binding selectivity of RecA to a single stranded DNA, a computational approach |
| Q39340926 | Binding selectivity studies of PKBα using molecular dynamics simulation and free energy calculations |
| Q31135121 | Binding site characteristics in structure-based virtual screening: evaluation of current docking tools |
| Q87423364 | Binding to the lipid monolayer induces conformational transition in Aβ monomer |
| Q54286797 | Binding-competent states for L-arginine in E. coli arginine repressor apoprotein. |
| Q53334154 | Binuclear cyclopentadienylrhenium hydride chemistry: terminal versus bridging hydride and cyclopentadienyl ligands. |
| Q36053644 | Binuclear rhenium carbonyl nitrosyls related to dicobalt octacarbonyl and their decarbonylation products |
| Q40294652 | Bioactive principles in the bark of Pilidiostigma tropicum |
| Q61455836 | Biological and docking studies of topoisomerase IV inhibition by thiosemicarbazides |
| Q48042182 | Biologically important conformational features of DNA as interpreted by quantum mechanics and molecular mechanics computations of its simple fragments |
| Q60182991 | Biomimetic polymers of plant cutin: an approach from molecular modeling |
| Q51601022 | Bis(heptalene) "submarine" metal dimer sandwich compounds (C12H10)2M2 (M = Ti, V, Cr, Mn, Fe, Co, Ni). |
| Q84509821 | Bis-dibenzo[a.i]fluorenylidene, does it exist as stable 1,2-diradical? |
| Q92691337 | Bloch Oscillations in Fibonacci lattices: polaron formation |
| Q58058128 | Blue M2: an intermediate melanoidin studied via conceptual DFT |
| Q50459395 | Blue shifts vs red shifts in sigma-hole bonding. |
| Q49797601 | Bond length pattern associated with charge carriers in armchair graphene nanoribbons. |
| Q46800315 | Bond torsion affects the product distribution in the photoreaction of retinal model chromophores |
| Q40089616 | Bonding analysis and stability on alternant B16N16 cage and its dimers |
| Q50848565 | Bonding analysis of telluroketones H₂A = Te (A = C, Si, Ge). |
| Q85322507 | Bonding analysis of the donor-acceptor sandwiches CpE-MCp (E = B, Al, Ga; M = Li, Na, K; Cp = η⁵-C₅H₅) |
| Q83899701 | Bonding and electronic structures in W@Au₁₂AE complexes (AE= NO⁺, CO, BF, CN⁻, or BO⁻): analogies among ligands isoelectronic to carbon monoxide |
| Q53765436 | Bonding, aromaticity, and planar tetracoordinated carbon in Si2CH 2 and Ge 2CH 2. |
| Q46273975 | Bonding, structural and thermodynamic analysis of dissociative adsorption of H3O+ ion onto calcite [Formula: see text] surface: CPMD and DFT calculations |
| Q92138715 | Boron decorated graphene nanosheet as an ultrasensitive sensor: the role of coverage |
| Q83223699 | Boron nitride cages from B12N12 to B36N36: square-hexagon alternants vs boron nitride tubes |
| Q95461464 | Boron nitride nanotube based nanosensor for acetone adsorption: a DFT simulation |
| Q89612677 | Boron nitride nanotubes as containers for targeted drug delivery of doxorubicin |
| Q91527098 | Boron-nitrogen dative bond |
| Q91641887 | Bound state solutions of Schrödinger equation with modified Mobius square potential (MMSP) and its thermodynamic properties |
| Q95272756 | Bound state solutions of the Schrödinger equation and its application to some diatomic molecules |
| Q33698168 | Brainstorming: weighted voting prediction of inhibitors for protein targets |
| Q53251683 | Brønsted-Evans-Polanyi relationships for C-C bond forming and C-C bond breaking reactions in thiamine-catalyzed decarboxylation of 2-keto acids using density functional theory. |
| Q48052685 | Buckling analysis of defective cross-linked functionalized single- and double-walled carbon nanotubes with polyethylene chains using molecular dynamics simulations |
| Q52012767 | Bugs in computational chemistry software and their consequences: the importance of the source code. |
| Q42654422 | C(α) torsion angles as a flexible criterion to extract secrets from a molecular dynamics simulation |
| Q58115037 | C-H coupling constants as a conformational tool for structural assignment of quinic and octulosonic acid |
| Q53136625 | C-H…pi interactions in proteins: prevalence, pattern of occurrence, residue propensities, location, and contribution to protein stability. |
| Q39293643 | CCR5 interactions with the variable 3 loop of gp120. |
| Q33244664 | CHIH-DFT determination of the molecular structure and IR and UV spectra of solanidine |
| Q58058579 | CHIH-DFT determination of the molecular structure infrared spectra, UV spectra and chemical reactivity of three antitubercular compounds: Rifampicin, Isoniazid and Pyrazinamide |
| Q46912239 | CNXeCl and CNXeBr species as halogen bond donors: a quantum chemical study on the structure, properties, and nature of halogen···nitrogen interactions |
| Q49630089 | CO oxidation on inverse Ce6O12/Cu(111) catalyst: role of copper-ceria interactions. |
| Q45162771 | CO, CO2 and H2 adsorption on ZnO, CeO2, and ZnO/CeO2 surfaces: DFT simulations |
| Q91569093 | CO2 adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation |
| Q43828731 | CO2 adsorption on polar surfaces of ZnO. |
| Q59464656 | COBRAMM 2.0 — A software interface for tailoring molecular electronic structure calculations and running nanoscale (QM/MM) simulations |
| Q40056940 | COMPASS II: extended coverage for polymer and drug-like molecule databases |
| Q45025892 | CONDORR--CONstrained Dynamics of Rigid Residues: a molecular dynamics program for constrained molecules |
| Q47316889 | CPdock: the complementarity plot for docking of proteins: implementing multi-dielectric continuum electrostatics |
| Q79791688 | CSi2Ga2: a neutral planar tetracoordinate carbon (ptC) building block |
| Q44784776 | CYP isoform specificity toward drug metabolism: analysis using common feature hypothesis |
| Q38868532 | Cage-like B40 (+): a perfect borospherene monocation |
| Q91747778 | Cage-like B40C30, B40C40, and B40C50: high-symmetry heterofullerenes isovalent with C60, C70, and C80 |
| Q62761927 | Calculating Partition Coefficients of Peptides by the Addition Method |
| Q47868796 | Calculating the geometry and Raman spectrum of physiological bis(L-histidinato)copper(II): an assessment of DFT functionals for aqueous and isolated systems |
| Q80778516 | Calculation of binding affinities of HIV-1 RT and beta-secretase inhibitors using the linear interaction energy method with explicit and continuum solvation approaches |
| Q91498477 | Calculation of conductive polymer-based SO2 and SO3 gas sensor mechanisms by using the DFT method |
| Q52037000 | Calculation of molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals and basic one-center Coulomb integrals. |
| Q51655260 | Calculation of multicenter electric field gradient integrals over Slater-type orbitals using unsymmetrical one-range addition theorems. |
| Q46896346 | Calculation of polyamides melting point by quantum-chemical method and BP artificial neural networks |
| Q86032734 | Calculation of the Raman frequencies as a function of pressure in the solid phases II and III (III') of benzene |
| Q51097985 | Calculation of the two-dimensional non-separable partition function for two molecular systems. |
| Q37318208 | Calculations of BODIPY dyes in the ground and excited states using the M06-2X and PBE0 functionals |
| Q30870524 | Calculations of NMR properties for sI and sII clathrate hydrates of methane, ethane and propane |
| Q85914830 | Calculations of hyperfine coupling constant of copper(II) in aqueous environment. Finite temperature molecular dynamics and relativistic effects |
| Q80518785 | Calculations of the C2 fragmentation energies of higher fullerenes C80 and C82 |
| Q43238962 | Calculations of the charge distribution in dodecyltrimethylammonium: a quantum chemical investigation |
| Q51539862 | Calixarene building block bis(2-hydroxyphenyl)methane (2HDPM) and hydrogen-bonded 2HDPM-H₂O complex in electronic excited state. |
| Q46416507 | Can Fe3+ and Al3+ ions serve as cationic bridges to facilitate the adsorption of anionic As(V) species on humic acids? A density functional theory study |
| Q51362514 | Can Satraplatin be hydrated before the reduction process occurs? The DFT computational study. |
| Q58598830 | Can a temporary bond between dye and redox mediator increase the efficiency of p-type dye-sensitized solar cells? |
| Q57647392 | Can cyclic HIV protease inhibitors bind in a non-preferred form? An ab initio, DFT and MM-PB(GB)SA study |
| Q91459351 | Can molecular and atomic descriptors predict the electrophilicity of Michael acceptors? |
| Q82973535 | Can molecular dynamics simulations assist in design of specific inhibitors and imaging agents of amyloid aggregation? Structure, stability and free energy predictions for amyloid oligomers of VQIVYK, MVGGVV and LYQLEN |
| Q84534103 | Can the positive aromatic ring be as π-electron donor in π-halogen bond? A MP2 theoretical investigation on the unusual π-halogen bond interaction between three-membered ring (BNN)₃⁺ and X1X2 (X1, X2 = F, Cl, Br) |
| Q50503787 | Can trans-polyacetylene be formed on single-walled carbon-doped boron nitride nanotubes? |
| Q45929037 | Cancer-relevant biochemical targets of cytotoxic Lonchocarpus flavonoids: a molecular docking analysis. |
| Q94597453 | Capacity of C4H8Ti4 cluster for adsorption of CO2 and CO: a computational study |
| Q100388154 | Capture carcinogenic aromatic compounds by the design of new tweezer compounds: a theoretical study |
| Q50067216 | Car-Parrinello and path integral molecular dynamics study of the hydrogen bond in the acetic acid dimer in the gas phase. |
| Q51602075 | Carbenic vs. ionic mechanistic pathway in reaction of cyclohexanone with bromoform. |
| Q49835245 | Carbon dioxide capture by planar (AlN)n clusters (n=3-5). |
| Q52559969 | Carbon dioxide capture using covalent organic frameworks (COFs) type material-a theoretical investigation. |
| Q84029920 | Carbon doped boron phosphide nanotubes: a computational study |
| Q45393079 | Carbon nanotube functionalization with carboxylic derivatives: a DFT study |
| Q46756516 | Carborane tuning on iridium complexes: redox-switchable second-order NLO responses |
| Q49723138 | Catalysis of the acetylene hydrochlorination reaction by Si-doped Au clusters: a DFT study. |
| Q83782887 | Catalytic activities of dismution reactions of Cu(bpy)Br(2) compound and its derivatives as SOD mimics: a theoretical study |
| Q50074039 | Catalytic coupling reaction mechanism of 4-nitrobenzenethiol on silver clusters: a density functional theoretical study. |
| Q57149358 | Catalytic mechanism of type C sialidase from Streptococcus pneumoniae: from covalent intermediate to final product |
| Q51811661 | Catalytic mechanisms of Au₁₁ and Au₁₁-nPt n (n=1-2) clusters: a DFT investigation on the oxidation of CO by O₂. |
| Q45934641 | Cation recognition of thiacalix[2]thianthrene and p-tert-butylthiacalix[2]thianthrene and their conformers and complexes with Zn(II), Cd(II) and Hg(II): a theoretical investigation. |
| Q43340211 | Cation-π interaction of alkali metal ions with C24 fullerene: a DFT study |
| Q36321546 | Cation-π interactions in competition with cation microhydration: a theoretical study of alkali metal cation-pyrene complexes |
| Q94557425 | Cavity-trapped electrons: lithium doped tetracyano-2,6-naphthoquinodimethane (TNAP) systems |
| Q62601851 | CdS nanoclusters doped with divalent atoms |
| Q81619841 | Cellular interaction through LewisX cluster: theoretical studies |
| Q51279519 | Chalcogen- and halogen-bonds involving SX2 (X = F, Cl, and Br) with formaldehyde. |
| Q46778677 | Chalcogen-bonded complexes. Selenium-bound adducts of NH3, H2O, PH3, and H2S with OCSe, SCSe, and CSe2. |
| Q92775875 | Change in binding states between catabolite activating protein and DNA induced by ligand-binding: molecular dynamics and ab initio fragment molecular orbital calculations |
| Q54489884 | Changes in ligating abilities of the singlet and triplet states of normal, abnormal and remote N-heterocyclic carbenes depending on their aromaticities. |
| Q91055073 | Changes to the dissociation barrier of H2 due to buckling induced by a chemisorbed hydrogen on a doped graphene surface |
| Q85000794 | Characteristic vibration patterns of odor compounds from bread-baking volatiles upon protein binding: density functional and ONIOM study and principal component analysis |
| Q84855272 | Characteristics and nature of the intermolecular interactions in boron-bonded complexes with carbene as electron donor: an ab initio, SAPT and QTAIM study |
| Q83349532 | Characteristics of beryllium bonds; a QTAIM study |
| Q34459744 | Characteristics of protein residue-residue contacts and their application in contact prediction |
| Q39152905 | Characterization of B-H agostic compounds involved in the dehydrogenation of amine-boranes by group 4 metallocenes. |
| Q57159094 | Characterization of a Novel Reverse-orientation Model for a Peptide/MHC Complex Putatively Associated with Type I Diabetes Mellitus |
| Q53041685 | Characterization of a candidate multi-pole molecular switch using computational techniques. |
| Q46699211 | Characterization of a complete cycle of acetylcholinesterase catalysis by ab initio QM/MM modeling |
| Q53437158 | Characterization of adenosine receptor in its native environment: insights from molecular dynamics simulations of palmitoylated/glycosylated, membrane-integrated human A(2B) adenosine receptor. |
| Q87269262 | Characterization of halogen···halogen interactions in crystalline dihalomethane compounds (CH2Cl2, CH2Br2 and CH2I2): a theoretical study |
| Q38999228 | Characterization of interactions and pharmacophore development for DFG-out inhibitors to RET tyrosine kinase |
| Q43970436 | Characterization of molecular recognition of phosphoinositide-3-kinase α inhibitor through molecular dynamics simulation |
| Q44905304 | Characterization of molecular structures and properties of polyurethanes using molecular dynamics simulations |
| Q51436173 | Characterization of nitrogen-bridged 1,2,4,5-tetrazine-, furazan-, and 1H-tetrazole-based polyheterocyclic compounds: heats of formation, thermal stability, and detonation properties. |
| Q64360721 | Characterization of peroxo reaction intermediates in the water oxidation process on hematite surfaces |
| Q82045110 | Characterization of protein matrix motions in the Rb. sphaeroides photosynthetic reaction center |
| Q99728667 | Characterization of the adipogenic protein E4orf1 from adenovirus 36 through an in silico approach |
| Q39930071 | Characterization of the binding of angiotensin II receptor blockers to human serum albumin using docking and molecular dynamics simulation |
| Q90703092 | Characterization of the inhibition mechanism of a tissuefactor inhibiting single-chain variable fragment: a combined computational approach |
| Q57176057 | Characterization of the interactions between coumarin-derivatives and acetylcholinesterase: Examination by NMR and docking simulations |
| Q46676532 | Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study |
| Q86870336 | Characterizing Ni(II) hydration in aqueous solution using DFT and EXAFS |
| Q47873576 | Characterizing rare-event property distributions via replicate molecular dynamics simulations of proteins |
| Q50960731 | Characterizing the impact of surfactant structure on interfacial tension: a molecular dynamics study. |
| Q91072368 | Characterizing the sensitivity of bonds to the curvature of carbon nanotubes |
| Q51109267 | Charge distribution analysis in Ag(n)(m⁺) clusters: molecular modeling and DFT calculations. |
| Q51011777 | Charge influence on the first dehydrogenation of methanol by Ptnq (n = 1-3, q = 0, +1, -1): a computational study. |
| Q87532850 | Charge localization and charge transfer in the Bebq2 monomer and dimer |
| Q52581640 | Charge ordering in the metal-insulator transition of V-doped CrO2 in the rutile structure. |
| Q51596774 | Charge sensitivity analysis in force-field-atom resolution. |
| Q34737576 | Charge sensitivity approach to mutual polarization of reactants: molecular mechanics perspective |
| Q86148628 | Charge transfer and first hyperpolarizability: cage-like radicals C59X and lithium encapsulated Li@C59X (X=B, N) |
| Q100388142 | Charge transfer and opto-electronic properties of some newly designed polycatenar discotic liquid crystal derivatives: a DFT study |
| Q53163669 | Charge transfer complexes of fullerene[60] with porphyrins as molecular rectifiers. A theoretical study. |
| Q84395803 | Charge transfer in TATB and HMX under extreme conditions |
| Q36739470 | Chemical carcinogens in non-enzymatic cytosine deamination: 3-isocyanatoacrylonitrile |
| Q90880537 | Chemical descriptors for describing physico-chemical properties with applications to geosciences |
| Q44341489 | Chemical function-based pharmacophore generation of selective kappa-opioid receptor agonists by catalyst and phase |
| Q82733665 | Chemical functionalization of graphene via aryne cycloaddition: a theoretical study |
| Q51397995 | Chemical reactivity analysis of deoxyribonucleosides and deoxyribonucleoside analogues (NRTIs): a first-principles density functional approach. |
| Q91248966 | Chemical reactivity and adsorption properties of pro-carbazine anti-cancer drug on gallium-doped nanotubes: a quantum chemical study |
| Q91014841 | Chemical reactivity of the frustrated Lewis pairs in borophosphines: a theoretical analysis of their Lewis acidity, Lewis basicity and Fukui function |
| Q89052813 | Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations |
| Q50221050 | Chemisorption-induced two- to three-dimensions structural transformations in gold pentamer (CO)(n)Au5(-) (n =0-5). |
| Q90959346 | Chemisorption-repulsion energies of H2 on surface (110) of Mg1-xMx alloys (M = Al, Ni, Zn; 0.0 ≤ x ≤ 0.20) as a function of temperature |
| Q47376760 | Chemisorptions effect of oxygen on the geometries, electronic and magnetic properties of small size Ni(n) (n = 1-6) clusters |
| Q58232257 | Chemistry of Convex versus Concave Carbon: The Reactive Exterior and the Inert Interior of C 60 |
| Q48911853 | Chemotherapeutic drug selectivity between wild-type and mutant BRaf kinases in colon cancer. |
| Q110771280 | Chikungunya nsP4 homology modeling reveals a common motif with Zika and Dengue RNA polymerases as a potential therapeutic target |
| Q51973783 | Chiral recognition of aromatic compounds by beta-cyclodextrin based on bimodal complexation. |
| Q90550949 | Chiral recognition of liquid phase dimers from gamma-valerolactone racemic mixture |
| Q50790839 | Chlorine gas reaction with ZnO wurtzoid nanocrystals as a function of temperature: a DFT study. |
| Q39000896 | Chlorophenol sorption on multi-walled carbon nanotubes: DFT modeling and structure-property relationship analysis. |
| Q89366178 | Choice of a spin singlet or triplet: electronic properties of Bis-Co(II), Bis-Ni(II), Bis-Cu(II) and Bis-Zn(II) oxygen doubly N-confused hexaphyrin (1.1.1.1.1.1) |
| Q57792518 | Cleavage of the β-O-4 bond in a lignin model compound using the acidic ionic liquid 1-H-3-methylimidazolium chloride as catalyst: a DFT mechanistic study |
| Q47191623 | Close contacts involving germanium and tin in crystal structures: experimental evidence of tetrel bonds. |
| Q38333164 | Closing loop base pairs in RNA loop-loop complexes: structural behavior, interaction energy and solvation analysis through molecular dynamics simulations |
| Q58748297 | Cluster solvation models of carbon nanostructures: extension to fullerenes, tubes, and buds |
| Q57168618 | Co-Tetraphenylporphyrin (co-TPP) in TM-TPP (TM = Fe, Co, Ni, Cu, and Zn) series: a new optical material under DFT |
| Q91926148 | Co-doped triel-pnicogen graphene as metal-free catalyst for CO oxidation: Role of multi-center covalency |
| Q91216701 | Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation |
| Q79956602 | CoMFA and CoMSIA 3D-QSAR analysis of diaryloxy-methano-phenanthrene derivatives as anti-tubercular agents |
| Q43154543 | CoMFA and CoMSIA analyses on 1,2,3,4-tetrahydropyrrolo[3,4-b]indole and benzimidazole derivatives as selective CB2 receptor agonists |
| Q43265881 | CoMFA and CoMSIA analyses on 4-oxo-1,4-dihydroquinoline and 4-oxo-1,4-dihydro-1,5-, -1,6- and -1,8-naphthyridine derivatives as selective CB2 receptor agonists |
| Q46170329 | CoMFA and CoMSIA analysis of 2,4-thiazolidinediones derivatives as aldose reductase inhibitors |
| Q78665437 | CoMFA and CoMSIA studies of angiotensin (AT1) receptor antagonists |
| Q46484201 | CoMFA based de novo design of pyrrolidine carboxamides as inhibitors of enoyl acyl carrier protein reductase from Mycobacterium tuberculosis |
| Q80778513 | CoMFA study of distamycin analogs binding to the minor-groove of DNA: a unified model for broad-spectrum activity |
| Q40458887 | CoMFA, HQSAR and molecular docking studies of butitaxel analogues with beta-tubulin. |
| Q56794326 | CoMFA/CoMSIA 3D-QSAR of pyrimidine inhibitors of Pneumocystis carinii dihydrofolate reductase |
| Q38848486 | Coarse-grained modeling study of nonpeptide RGD ligand density and PEG molecular weight on the conformation of poly(γ-glutamyl-glutamate) paclitaxel conjugates |
| Q52330360 | Coarse-grained molecular dynamics simulations of fibrin polymerization: effects of thrombin concentration on fibrin clot structure. |
| Q46024503 | Coarse-grained simulations for organic molecular liquids based on Gay-Berne and electric multipole potentials. |
| Q114865788 | Cocon: From NMR Correlation Data to Molecular Constitutions |
| Q98947623 | Cocrystals of hydrochlorothiazide with picolinamide, tetramethylpyrazine and piperazine: quantum mechanical studies, docking and modelling of the photovoltaic efficiency for DSSC |
| Q43022016 | Cold-active enzymes studied by comparative molecular dynamics simulation |
| Q50921814 | Combination of anti-hypertensive drugs: a molecular dynamics simulation study. |
| Q56514700 | Combination of docking, molecular dynamics and quantum mechanical calculations for metabolism prediction of 3,4-methylenedioxybenzoyl-2-thienylhydrazone |
| Q35108322 | Combination of modeling and experiment in structure analysis of intercalated layer silicates |
| Q34005603 | Combinatorial screening of polymer precursors for preparation of benzo[α] pyrene imprinted polymer: an ab initio computational approach |
| Q33990519 | Combinatorially-generated library of 6-fluoroquinolone analogs as potential novel antitubercular agents: a chemometric and molecular modeling assessment. |
| Q50243086 | Combined 3D-QSAR, molecular docking, and molecular dynamics study of tacrine derivatives as potential acetylcholinesterase (AChE) inhibitors of Alzheimer's disease. |
| Q85047796 | Combined DFT and BS study on the exchange coupling of dinuclear sandwich-type POM: comparison of different functionals and reliability of structure modeling |
| Q84286681 | Combined DFT and NBO study on the electronic basis of Si...N-beta-donor bond |
| Q58104582 | Combined QTAIM and ETS-NOCV investigation of the interactions in ClM[PhB(NBu)] complexes with M = Si & Ge (n = 0), As & Sb (n = 1), Te & Po (n = 2) |
| Q38854082 | Combined UMC- DFT prediction of electron-hole coupling in unit cells of pentacene crystals. |
| Q35252046 | Combined docking, molecular dynamics simulations and spectroscopic studies for the rational design of a dipeptide ligand for affinity chromatography separation of human serum albumin. |
| Q46809277 | Combined effect of confinement and affinity of crowded environment on conformation switching of adenylate kinase |
| Q87732921 | Combined structure- and ligand-based pharmacophore modeling and molecular dynamics simulation studies to identify selective inhibitors of MMP-8 |
| Q84032416 | Combining molecular dynamics and docking simulations of the cytidine deaminase from Mycobacterium tuberculosis H37Rv |
| Q51911168 | Comment on "numerical treatment of two-center overlap integrals". |
| Q79859170 | Comparative QSAR studies on peptide deformylase inhibitors |
| Q52013545 | Comparative QSPR studies with molecular connectivity, molecular negentropy and TAU indices. Part I: molecular thermochemical properties of diverse functional acyclic compounds. |
| Q40417614 | Comparative analysis of different competitive antagonists interaction with NR2A and NR2B subunits of N-methyl-D-aspartate (NMDA) ionotropic glutamate receptor |
| Q46478182 | Comparative analysis of receptor binding by chicken and human interleukin-1β. |
| Q80874657 | Comparative analysis of surface electrostatic potentials of carbon, boron/nitrogen and carbon/boron/nitrogen model nanotubes |
| Q89604226 | Comparative cation sensing properties of a newly designed urea linked ferrocene-benzimidazole dyad: a DFT study |
| Q58228250 | Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO2 reduction |
| Q58560827 | Comparative evaluation of NANO transport properties for DNA nucleobase based molecular junction devices |
| Q38298563 | Comparative evaluation of several docking tools for docking small molecule ligands to DC-SIGN. |
| Q45798292 | Comparative homology modeling of pyruvate dehydrogenase kinase isozymes from Xenopus tropicalis reveals structural basis for their subfunctionalization |
| Q96341158 | Comparative investigation on the thermostability, sensitivity, and mechanical performance of RDX/HMX energetic cocrystal and its mixture |
| Q87403335 | Comparative modeling and molecular dynamics suggest high carboxylase activity of the Cyanobium sp. CACIAM14 RbcL protein |
| Q57266058 | Comparative modeling of 25-hydroxycholesterol-7α-hydroxylase (CYP7B1): ligand binding and analysis of hereditary spastic paraplegia type 5 CYP7B1 mutations |
| Q85925165 | Comparative modeling of Rab6 proteins: identification of key residues and their interactions with guanine nucleotides |
| Q83858015 | Comparative modeling of UDP-N-acetylmuramoyl-glycyl-D-glutamate-2, 6-diaminopimelate ligase from Mycobacterium leprae and analysis of its binding features through molecular docking studies |
| Q30152927 | Comparative modeling of hypothetical amyloid pores based on cylindrin |
| Q98568811 | Comparative modeling of improved synthesis of energetic dinitrobenzofuroxan (DNBF) derivatives |
| Q94954865 | Comparative modelling studies of fruit bromelain using molecular dynamics simulation |
| Q104789431 | Comparative modelling unravels the structural features of eukaryotic TCTP implicated in its multifunctional properties: an in silico approach |
| Q74446615 | Comparative molecular field analysis (CoMFA) for sulfoxidation reactions in Mortierella isabellina ATCC 42613 and Helminthosporium sp. NRRL 4671 |
| Q43143514 | Comparative molecular field analysis and molecular dynamics studies of α/β hydrolase domain containing 6 (ABHD6) inhibitors |
| Q46448612 | Comparative simulation study of chemical synthesis of functional DADNE material |
| Q86081793 | Comparative studies for evaluation of CO₂ fixation in the cavity of the Rubisco enzyme using QM, QM/MM and linear-scaling DFT methods |
| Q47656424 | Comparative studies on structures, mechanical properties, sensitivity, stabilities and detonation performance of CL-20/TNT cocrystal and composite explosives by molecular dynamics simulation |
| Q82747820 | Comparative study of eight oxytocin antagonists by simulated annealing |
| Q40947624 | Comparative study of small boron, silicon and germanium clusters: B(m)Si(n) and B(m)Ge(n) (m + n = 2-4). |
| Q84552268 | Comparative study of the relaxation mechanisms of the excited states of cytosine and isocytosine |
| Q85799123 | Comparative study on electronic structures and optical properties of indoline and triphenylamine dye sensitizers for solar cells |
| Q86906642 | Comparative theoretical investigation of the structures, energetics, and stabilities of C7N5H11cages |
| Q51297684 | Comparative theoretical kinetics and thermodynamics study on high-energy insensitive explosive 1,1-diamino-2,2-dinitroethene synthesis. |
| Q50878578 | Comparative theoretical studies of differently bridged nitramino-substituted ditetrazole 2-N-oxides with high detonation performance and an oxygen balance of around zero. |
| Q46911345 | Comparative theoretical studies of energetic pyrazole-pyridine derivatives |
| Q87423373 | Comparative theoretical study of the UV/Vis absorption spectra of styrylpyridine compounds using TD-DFT calculations |
| Q87379009 | Comparative theoretical study of the structures and stabilities of four typical gadolinium carboxylates in different scintillator solvents |
| Q46597368 | Comparing the electronic properties and docking calculations of heme derivatives on CYP2B4. |
| Q44362548 | Comparing the modeled structures of PR-4 proteins from wheat |
| Q30351224 | Comparison between Generalized-Born and Poisson-Boltzmann methods in physics-based scoring functions for protein structure prediction. |
| Q57018444 | Comparison of a Homology Built Model of Angiogenin to its Crystal Structure |
| Q57018448 | Comparison of a Homology Built Model of Angiogenin to its Crystal Structure |
| Q92860875 | Comparison of catalytic performance of metal-modified SAPO-34: a molecular simulation study |
| Q44949785 | Comparison of gas phase intrinsic properties of cytosine and thymine nucleobases with their O-alkyl adducts: different hydrogen bonding preferences for thymine versus O-alkyl thymine. |
| Q87094633 | Comparison of halogen bonds in M-X⋯N contacts (M = C, Si, Ge and X = Cl, Br) |
| Q87440421 | Comparison of several protocols for the computational prediction of the maximum absorption wavelength of chrysanthemin |
| Q44679552 | Comparison of the accuracy of semiempirical and some DFT methods for predicting heats of formation |
| Q87232567 | Comparison of the directionality of the halogen, hydrogen, and lithium bonds between HOOOH and XF (X = Cl, Br, H, Li) |
| Q40005317 | Comparison of the electronic properties, and thermodynamic and kinetic parameters of the aquation of selected platinum(II) derivatives with their anticancer IC50 indexes. |
| Q46066811 | Comparison of the structural characteristics of Cu(2+)-bound and unbound α-syn12 peptide obtained in simulations using different force fields |
| Q86060929 | Competition and interplay between the lithium bonding and hydrogen bonding: R₃C···HY···LiY and R₃C···LiY···HY triads as a working model (R=H, CH₃; Y=CN, NC) |
| Q91953130 | Competition between [2 + 1]- and [4 + 1]-cycloaddition mechanisms in reactions of conjugated nitroalkenes with dichlorocarbene in the light of a DFT computational study |
| Q49992487 | Competition between abiogenic Al3+ and native Mg2+, Fe2+ and Zn2+ ions in protein binding sites: implications for aluminum toxicity. |
| Q58176659 | Competition between halogen, dihalogen and hydrogen bonds in bromo- and iodomethanol dimers |
| Q50230209 | Competition between hydrogen bonds and halogen bonds in complexes of formamidine and hypohalous acids. |
| Q91054694 | Competition between tetrel bond and pnicogen bond in complexes of TX3-ZX2 and NH3 |
| Q85843705 | Competition between π-hole interaction and hydrogen bond in the complexes of F2XO (X = C and Si) and HCN |
| Q49978114 | Competitive/co-operative interactions in acid base sandwich: role of cation vs. substituents. |
| Q85526200 | Complexation behavior of Eu(III), Tb(III), Tm(III), and Am(III) with three 1,10-phenanthroline-type ligands: insights from density functional theory |
| Q59716944 | Complexation of alkali metal cations by crown-ether type podands with applications in solvent extraction: insights from quantum chemical calculations |
| Q50125355 | Complexes of arzanol with a Cu2+ ion: a DFT study. |
| Q88117906 | Complexity measure and quantum shape-phase transitions in the two-dimensional limit of the vibron model |
| Q91240314 | Compressibility of 2M1 muscovite-phlogopite series minerals |
| Q51638224 | Computation of multicenter overlap integrals with Slater-type orbitals using ??-ETOs |
| Q43263552 | Computational (DFT and TD DFT) study of the electron structure of the tautomers/conformers of uridine and deoxyuridine and the processes of intramolecular proton transfers |
| Q47970644 | Computational analysis of aspartic protease plasmepsin II complexed with EH58 inhibitor: a QM/MM MD study |
| Q98396258 | Computational analysis of complement inhibitor compstatin using molecular dynamics |
| Q43294464 | Computational and QSAR study of the alkylnaphthyl ketones adsorption on silver-ion stationary phase |
| Q83741260 | Computational and experimental studies of the electronic excitation spectra of EDTA and DTPA substituted tetraphenylporphyrins and their Lu complexes |
| Q50466929 | Computational and experimental studies on the triplet states of various N-substituted 4,5,6,7-tetrachlorophthalimides. |
| Q30988227 | Computational and spectroscopic data correlation study of N,N'-bisarylmalonamides (Part II). |
| Q30365619 | Computational approaches for evaluating the effect of sequence variations and the intrinsically disordered C-terminal region of the Helicobacter pylori CagA protein on the interaction with tyrosine kinase Src. |
| Q39626239 | Computational approaches for modeling human intestinal absorption and permeability. |
| Q50636410 | Computational approaches to find the active binding sites of biological targets against busulfan. |
| Q30378925 | Computational approaches to study the effects of small genomic variations. |
| Q40092724 | Computational benchmark for calculation of silane and siloxane thermochemistry |
| Q39884397 | Computational characterization of how the VX nerve agent binds human serum paraoxonase 1. |
| Q58058366 | Computational characterization of sodium selenite using density functional theory |
| Q90070509 | Computational characterization of the glutamate receptor antagonist perampanel and its close analogs: density functional exploration of conformational space and molecular docking study |
| Q45259441 | Computational characterization of the molecular structure and properties of Dye 7 for organic photovoltaics. |
| Q83748370 | Computational chemistry calculations of stability for bismuth nanotubes, fullerene-like structures and hydrogen-containing nanostructures |
| Q51070271 | Computational chemistry of natural products: a comparison of the chemical reactivity of isonaringin calculated with the M06 family of density functionals. |
| Q86544747 | Computational comparison of the kinetic stabilities of diamino- and diamidocarbenes in the 1,2-H shift reaction |
| Q83404695 | Computational design and structure-property relationship studies on heptazines |
| Q34473476 | Computational design of a CNT carrier for a high affinity bispecific anti-HER2 antibody based on trastuzumab and pertuzumab Fabs |
| Q42279698 | Computational design of a full-length model of HIV-1 integrase: modeling of new inhibitors and comparison of their calculated binding energies with those previously studied |
| Q56948565 | Computational design of a lipase for catalysis of the Diels-Alder reaction |
| Q50884815 | Computational design of enzyme-ligand binding using a combined energy function and deterministic sequence optimization algorithm. |
| Q85933756 | Computational design of glutamate dehydrogenase in Bacillus subtilis natto |
| Q90829899 | Computational design of new protein kinase 2 inhibitors for the treatment of inflammatory diseases using QSAR, pharmacophore-structure-based virtual screening, and molecular dynamics |
| Q50450425 | Computational design of small phenothiazine dyes for dye-sensitized solar cells by functionalizations affecting the thiophene unit. |
| Q50732189 | Computational design of zinc-ion-responsive two-photon fluorescent probes with conjugated multi-structures. |
| Q35743906 | Computational design, functional analysis and antigenic epitope estimation of a novel hybrid of 12 peptides of hirudin and reteplase |
| Q51011367 | Computational dissection of allosteric inhibition of the SH2 domain of Bcr-Abl kinase by the monobody inhibitor AS25. |
| Q44411797 | Computational docking of L-arginine and its structural analogues to C-terminal domain of Escherichia coli arginine repressor protein (ArgRc). |
| Q90874207 | Computational estimation of the acidities of purines and indoles |
| Q47761105 | Computational evaluation of factors governing catalytic 2-keto acid decarboxylation. |
| Q50210501 | Computational evaluation of phytocompounds for combating drug resistant tuberculosis by multi-targeted therapy. |
| Q86078865 | Computational evaluation of unsaturated carbonitriles as neutral receptor model for beryllium(II) recognition |
| Q39041742 | Computational identification of novel entry inhibitor scaffolds mimicking primary receptor CD4 of HIV-1 gp120. |
| Q51184842 | Computational insight into complex structures of thorium coordination with N, N'- bis(3-allyl salicylidene)-o-phenylenediamine. |
| Q44315134 | Computational insight into novel molecular recognition mechanism of different bioactive GAs and the Arabidopsis receptor GID1A. |
| Q90374050 | Computational insight into polynitromethyl- and polydifluoroaminomethyl-substituted energetic derivatives of 2,3-dihydro pyrazino [2,3-e] [1, 2, 3, 4] tetrazine |
| Q91950898 | Computational insight into the contribution of para-substituents on the reduction potential, proton affinity, and electronic properties of nitrobenzene compounds |
| Q98900859 | Computational insight into the mechanism and origin of high regioselectivity in the ring-opening cyclization of spirocyclopropanes with stabilized sulfonium ylides by the DFT |
| Q47562162 | Computational insight into the structure-activity relationship of novel N-substituted phthalimides with gibberellin-like activity |
| Q44072619 | Computational insights into the binding modes of Sr-Rex with cofactor NADH/NAD+ and operator DNA. |
| Q91871400 | Computational insights into the binding of IN17 inhibitors to MELK |
| Q92190584 | Computational insights into the mechanism of formaldehyde detection by luminescent covalent organic framework |
| Q98304242 | Computational investigation for modeling the protein-protein interaction of TasA(28-261)-TapA(33-253): a decisive process in biofilm formation by Bacillus subtilis |
| Q91558889 | Computational investigation of Au·H hydrogen bonds involving neutral AuI N-heterocyclic carbene complexes and amphiprotic binary hydrides |
| Q51526810 | Computational investigation of a new ion-pair receptor for calix[4]pyrrole. |
| Q46790295 | Computational investigation of carbon dioxide absorption in alkanolamine solutions |
| Q92298826 | Computational investigation of catalytic effects of CX3COOH (X = F,Cl,H) on the three-component cyclocondensation reaction |
| Q97533209 | Computational investigation of cobalt and copper bis (oxothiolene) complexes as an alternative for olefin purification |
| Q48045546 | Computational investigation of double nitrogen doping on graphene. |
| Q53471668 | Computational investigation of interaction of polypyrrole on the surface of single-walled carbon nanotube. |
| Q51323769 | Computational investigation of stoichiometric effects, binding site heterogeneities, and selectivities of molecularly imprinted polymers. |
| Q84395809 | Computational investigation of the adsorption of carbon dioxide onto zirconium oxide clusters |
| Q82691584 | Computational investigation of the effect of thermal perturbation on the mechanical unfolding of titin I27 |
| Q85158318 | Computational investigation of the histidine ammonia-lyase reaction: a modified loop conformation and the role of the zinc(II) ion |
| Q87423379 | Computational investigation of the key factors affecting the second stage activation mechanisms of domain II m-calpain |
| Q46311151 | Computational investigation of the microstructural characteristics and physical properties of glycerol-based deep eutectic solvents. |
| Q54129767 | Computational investigation of the molecular conformation-dependent binding mode of (E)-β-farnesene analogs with a heterocycle to aphid odorant-binding proteins. |
| Q88600107 | Computational investigation of the properties of double furazan-based and furoxan-based energetic materials |
| Q38841080 | Computational investigation on MB n (M = Li-Cs, Be-Ba, Sc-La and Ti; n = 28 and 38). |
| Q84465576 | Computational investigation on microsolvation of the osmolyte glycine betaine [GB (H(2)O)(1-7)] |
| Q42845314 | Computational investigation on redox-switchable nonlinear optical properties of a series of polycyclic p-quinodimethane molecules |
| Q52955244 | Computational investigation on the host-guest inclusion process of norfloxacin into β-cyclodextrin. |
| Q84603579 | Computational investigation on the new high energy density material of aluminum enriched 1, 1-diamino-2, 2-dinitroethylene |
| Q51100736 | Computational investigations into the substituent effects of -N₃, -NF₂, -NO₂, and -NH₂ on the structure, sensitivity and detonation properties of N, N'-azobis(1,2,4-triazole). |
| Q87732924 | Computational investigations on the electronic and structural properties of the unsaturated silylenoid HP=SiLiF |
| Q46086470 | Computational modeling of the adsorption and (*)OH initiated photochemical and photocatalytic primary oxidation of nitrobenzene |
| Q52680302 | Computational modeling of the effective Young's modulus values of fullerene molecules: a combined molecular dynamics simulation and continuum shell model. |
| Q46122781 | Computational modeling on the recognition of the HRE motif by HIF-1: molecular docking and molecular dynamics studies |
| Q48262569 | Computational modelling of the binding of arachidonic acid to the human monooxygenase CYP2J2. |
| Q46499198 | Computational models for the shuttling motion of the macrocycle in rotaxane-based molecular switches |
| Q43319027 | Computational molecular characterization of the flavonoid Morin and its Pt(II), Pd(II) and Zn(II) complexes. |
| Q44537927 | Computational nanochemistry study of the molecular structure and properties of ethambutol |
| Q41528590 | Computational prediction for emission energy of iridium (III) complexes based on TDDFT calculations using exchange-correlation functionals containing various HF exchange percentages |
| Q51641079 | Computational prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified rhodium-carbonyls. |
| Q80362834 | Computational prediction of the regio- and diastereoselectivity in a rhodium-catalyzed hydroformylation/cyclization domino process |
| Q58445298 | Computational quest for spherical C12B68 fullerenes with “magic” π-electrons and quasi-planar tetra-coordinated carbon |
| Q52368757 | Computational redesign of human respiratory syncytial virus epitope as therapeutic peptide vaccines against pediatric pneumonia. |
| Q51083420 | Computational screening of oxetane monomers for novel hydroxy terminated polyethers. |
| Q87276001 | Computational simulation study on the anion recognition properties of functionalized tetraphenyl porphyrins |
| Q84293639 | Computational simulations of structural role of the active-site W374C mutation of acetyl-coenzyme-A carboxylase: multi-drug resistance mechanism |
| Q57752228 | Computational structural analysis of proteins of Mycobacterium tuberculosis and a resource for identifying off-targets |
| Q34567447 | Computational studies of intermolecular interactions in aqueous solutions of poly(vinylmethylether). |
| Q89208100 | Computational studies of metal carbonyl complexes of 3[4-ethyl(phenly)imino][indoline-2-one] and 3[4-butyl(phenly)imino][indoline-2-one] |
| Q40817228 | Computational studies of the binding mechanisms of fullerenes to human serum albumin |
| Q54391703 | Computational studies of the binding mode and 3D-QSAR analyses of symmetric formimidoester disulfides: a new class of non-nucleoside HIV-1 reverse transcriptase inhibitor. |
| Q45769614 | Computational studies of the binding site of alpha1A-adrenoceptor antagonists |
| Q53330515 | Computational studies of water and carbon dioxide interactions with cellobiose. |
| Q92231794 | Computational studies on [4 + 2] / [3 + 2] tandem sequential cycloaddition reactions of functionalized acetylenes with cyclopentadiene and diazoalkane for the formation of norbornene pyrazolines |
| Q64386670 | Computational studies on full-length Ku70 with DNA duplexes: base interactions and a helical path |
| Q90647639 | Computational studies on nitro derivatives of BN indole as high energetic material |
| Q51267617 | Computational studies on polynitropurines as potential high energy density materials. |
| Q51095792 | Computational studies on the energetic properties of polynitroxanthines. |
| Q90830243 | Computational studies on the hydride transfer barrier for the catalytic hydrogenation of CO2 by different Ni(II) complexes |
| Q38589426 | Computational studies on the regioselectivity of metal-catalyzed synthesis of 1,2,3 triazoles via click reaction: a review |
| Q98879406 | Computational study about the thermal stability and the detonation performance of nitro-substituted thymine |
| Q45741706 | Computational study and peptide inhibitors design for the CDK9 - cyclin T1 complex |
| Q85679997 | Computational study enlightens the structural role of the alcohol acyltransferase DFGWG motif |
| Q58058327 | Computational study of Au_4 cluster on a carbon nanotube with and without defects using QM/MM methodology |
| Q46395251 | Computational study of Be2 using Piris natural orbital functionals |
| Q45342532 | Computational study of EGFR inhibition: molecular dynamics studies on the active and inactive protein conformations. |
| Q89110694 | Computational study of Ru-catalyzed cycloisomerization of 2-alkynylanilides |
| Q46329461 | Computational study of Simultaneous synthesis of optically active (RS)-1,2,4-butanetriol trinitrate (BTTN). |
| Q38961187 | Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles |
| Q104796653 | Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl) |
| Q46625019 | Computational study of a transition state analog of phosphoryl transfer in the Ras-RasGAP complex: AlF(x) versus MgF3-. |
| Q46932405 | Computational study of antimalarial pyrazole alkaloids from Newbouldia laevis |
| Q43485847 | Computational study of decomposition mechanisms and thermodynamic properties of molecular-type cracking patterns for the highly energetic molecule GZT. |
| Q79822315 | Computational study of enantioselective interaction between C60 fullerene and its derivatives with L-histidine |
| Q45170760 | Computational study of energetic nitrogen-rich derivatives of 1,4-bis(1-azo-2,4-dinitrobenzene)-iminotetrazole |
| Q88100104 | Computational study of graphene growth on copper by first-principles and kinetic Monte Carlo calculations |
| Q86597260 | Computational study of interaction of alkali metals with C3N nanotubes |
| Q88108996 | Computational study of interactions and nuclear magnetic shielding constants in linear chains of formamide clusters |
| Q64033789 | Computational study of metal complexes formed with EDTA, melatonin, and its main metabolites: implications in lead intoxication and clues to a plausible alternative treatment |
| Q41271157 | Computational study of missense mutations in phenylalanine hydroxylase |
| Q83327388 | Computational study of proton and methyl cation affinities of imidazole-based highly energetic ionic liquids |
| Q90324855 | Computational study of the NO, SO2, and NH3 adsorptions on fragments of 3N-graphene and Al/3N graphene |
| Q46789671 | Computational study of the Na+/H + antiporter from Vibrio parahaemolyticus |
| Q44230821 | Computational study of the Sonogashira cross-coupling reaction in the gas phase and in dichloromethane solution. |
| Q84020603 | Computational study of the electronic structures, UV-Vis spectra and static second-order nonlinear optical susceptibilities of macrocyclic thiophene derivatives |
| Q53560772 | Computational study of the interaction between NO, NO+, and NO- with H2O. |
| Q99412307 | Computational study of the intermolecular interactions and their effect on the UV-visible spectra of the ternary liquid mixture of benzene, ethanol and propylene glycol |
| Q43128487 | Computational study of the intramolecular proton transfer reactions of 3-hydroxytropolone (2,7-dihydroxycyclohepta-2,4,6-trien-1-one) and its dimers |
| Q47236056 | Computational study of the structure and properties of bicyclo[3.1.1]heptane derivatives for new high-energy density compounds with low impact sensitivity. |
| Q99545608 | Computational study of the substituent effect of halogenated fused-ring heteroaromatics on halogen bonding |
| Q99236580 | Computational study of the thermal decomposition of some oxypropenes |
| Q89128536 | Computational study of vicarious nucleophilic substitution reactions |
| Q50498744 | Computational study on C-H...π interactions of acetylene with benzene, 1,3,5-trifluorobenzene and coronene. |
| Q92691641 | Computational study on acetamiprid-molecular imprinted polymer |
| Q48054413 | Computational study on acetophenone in amorphous polyethylene. |
| Q45360162 | Computational study on new natural polycyclic compounds of H1N1 influenza virus neuraminidase |
| Q91201201 | Computational study on optoelectronic and charge transport properties of diketopyrrolopyrrole-based A-D-A-D-A structure molecules for organic solar cells |
| Q53406922 | Computational study on the effects of substituent and heteroatom on physical properties and solar cell performance in donor-acceptor conjugated polymers based on benzodithiophene. |
| Q100959115 | Computational study on the mechanism of the reaction of benzenesulfonyl azides with oxabicyclic alkenes |
| Q84563007 | Computational synthesis of C₆₀ cyano- and azopolyderivatives |
| Q51628285 | Computational synthesis of hydrogenated fullerenes from C₆₀ to C₆₀H₆₀. |
| Q46670029 | Computationally designed prodrugs of statins based on Kirby's enzyme model. |
| Q40826753 | Computationally unraveling how ceritinib overcomes drug-resistance mutations in ALK-rearranged lung cancer |
| Q51896161 | Computer analyses of new numerical methods for the description of adsorption process and the reliability of identification of microporous structure parameters. |
| Q53678911 | Computer modeling and analysis of heterogeneous structures of microporous carbonaceous materials. |
| Q40559133 | Computer modeling and nanosecond simulation of the enzyme?substrate complex of the common lymphoblastic leukemia antigen (neprilysin) indicates shared residues at the primary specificity pocket (S1') with matrix metalloproteases |
| Q81271587 | Computer molecular models of low-rank coal and char containing inorganic complexes |
| Q97427313 | Computer simulation aided preparation of molecularly imprinted polymers for separation of bilobalide |
| Q54487838 | Computer simulation based selection of optimal monomer for imprinting of tri-O-acetiladenosine in polymer matrix: vacuum calculations. |
| Q81606880 | Computer simulation of polypeptide translocation through a nanopore |
| Q51933397 | Computer simulation of polypeptides in a confinement. |
| Q86590235 | Computer simulation study of the intermolecular structure of phosphoric acid-N,N-dimethylformamide mixtures |
| Q50926984 | Computer simulations on the mechanical behaviors of biphasic calcium phosphates. |
| Q33882694 | Computer-aided de novo ligand design and docking/molecular dynamics study of vitamin D receptor agonists |
| Q98568944 | Computer-aided design and property prediction of novel insensitive high-energy heterocycle-substituted derivatives of cage NNNAHP |
| Q91480670 | Computer-aided identification of lead compounds as Staphylococcal epidermidis FtsZ inhibitors using molecular docking, virtual screening, DFT analysis, and molecular dynamic simulation |
| Q84354794 | Computer-aided molecular design of 1H-imidazole-2,4-diamine derivatives as potential inhibitors of Plasmodium falciparum DHFR enzyme |
| Q50803816 | Computer-aided rational design of novel EBF analogues with an aromatic ring. |
| Q84590124 | Computer-assisted design for atenolol prodrugs for the use in aqueous formulations |
| Q56742080 | Computer-assisted design for paracetamol masking bitter taste prodrugs |
| Q46213246 | Computer-based design of novel HIV-1 entry inhibitors: neomycin conjugated to arginine peptides at two specific sites |
| Q53053515 | Computer-simulation-based selection of optimal monomer for imprinting of tri-O-acetyl adenosine in a polymer matrix: calculations for benzene solution. |
| Q39676767 | Computing thermomechanical properties of dry homopolymers used as raw materials for formulation of biomedical hydrogels |
| Q48361295 | Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study. |
| Q39358780 | Configurations and characteristics of boron and B36 clusters |
| Q90880626 | Confinement induced catalytic activity in a Diels-Alder reaction: comparison among various CB[n], n = 6-8, cavitands |
| Q38933613 | Conformation analysis of a novel fluorinated chalcone. |
| Q84590131 | Conformation analysis of a surface loop that controls active site access in the GH11 xylanase A from Bacillus subtilis |
| Q51016073 | Conformation and dynamics of 8-Arg-vasopressin in solution. |
| Q81484685 | Conformation and tautomerizm of the 2-methyl-4-pyridin-2'-yl-1,5-benzodiazepine molecule. An ab initio study |
| Q52382153 | Conformation of graphene folding around single-walled carbon nanotubes. |
| Q45830045 | Conformation-dependent conductance through a molecular break junction. |
| Q85737368 | Conformational analysis and intramolecular hydrogen bonding of cis-3-aminoindan-1-ol: a quantum chemical study |
| Q58736657 | Conformational analysis of a polyconjugated protein-binding ligand by joint quantum chemistry and polarizable molecular mechanics. Addressing the issues of anisotropy, conjugation, polarization, and multipole transferability |
| Q46086537 | Conformational analysis of alternariol on the quantum level |
| Q43160741 | Conformational analysis of flephedrone using quantum mechanical models. |
| Q87610442 | Conformational analysis of glutamic acid: a density functional approach using implicit continuum solvent model |
| Q43823355 | Conformational analysis of lignin models: a chemometric approach |
| Q56768479 | Conformational analysis of macrocyclic frankincense (Boswellia) diterpenoids |
| Q84099897 | Conformational analysis of piperazine and piperidine analogs of GBR 12909: stochastic approach to evaluating the effects of force fields and solvent |
| Q51362334 | Conformational analysis of short polar side-chain amino-acids through umbrella sampling and DFT calculations. |
| Q43434455 | Conformational and NMR study of some furan derivatives by DFT methods. |
| Q87226132 | Conformational and coalescence behavior of trialkylphosphates in vacuum, water and dodecane |
| Q83034338 | Conformational and electronic (AIM/NBO) study of unsubstituted A-type dimeric proanthocyanidin |
| Q52963869 | Conformational and reactivity study of dithiophenyl-fucosyl ketals with theoretical chemical methods. |
| Q51501286 | Conformational and stereoelectronic investigation of tryptamine. An AIM/NBO study. |
| Q87168953 | Conformational behavior of polyalanine peptides with and without protecting groups of varying chain lengths: population of PP-II structure! |
| Q58750102 | Conformational behaviors of trans-2,3- and trans-2,5-dihalo-1,4-diselenanes. A complete basis set, hybrid-density functional theory study and natural bond orbital interpretations |
| Q84744767 | Conformational changes in 2-trans-enoyl-ACP (CoA) reductase (InhA) from M. tuberculosis induced by an inorganic complex: a molecular dynamics simulation study |
| Q84749816 | Conformational dynamics of threonine 195 and the S1 subsite in functional trypsin variants |
| Q41842486 | Conformational entropy of a polymer chain grafted to rough surfaces |
| Q43900453 | Conformational flexibility of the ErbB2 ectodomain and trastuzumab antibody complex as revealed by molecular dynamics and principal component analysis. |
| Q30353714 | Conformational flexibility of the leucine binding protein examined by protein domain coarse-grained molecular dynamics. |
| Q84660066 | Conformational flexibility, binding energy, role of salt bridge and alanine-mutagenesis for c-Abl kinase complex |
| Q41237029 | Conformational landscape and low lying excited states of imatinib. |
| Q44666978 | Conformational preferences of 1,4,7-trithiacyclononane: a molecular mechanics and density functional theory study |
| Q47885523 | Conformational rearrangement of 1,2-d(GG) intrastrand cis-diammineplatinum crosslinked DNA is driven by counter-ion penetration within the minor groove of the modified site. |
| Q34071617 | Conformational space and vibrational spectra of 2-[(2,4-dimethoxyphenyl)amino]-1,3-thiazolidin-4-one |
| Q50743321 | Conformational space of clindamycin studied by ab initio and full-atom molecular dynamics. |
| Q46307774 | Conformational stabilities, infrared, and vibrational dichroism spectroscopy studies of tris(ethylenediamine) zinc(II) chloride |
| Q73329186 | Conformational stability and normal coordinate analyses for 1-halovinyl azides CH2=CX?NNN (X is F, Cl and Br) |
| Q44332028 | Conformational stability and three-dimensional model of the delta-opioid pharmacophore for the extended antiparallel dimer structure of Met-enkephalin in water |
| Q87190843 | Conformational stability of PCID2 upon DSS1 binding with molecular dynamics simulation |
| Q91264473 | Conformational switching of CO on graphene: the role of electric fields |
| Q44156383 | Congratulations to Professor Pavel Mach on the occasion of his 60th birthday |
| Q89220303 | Conjugation in multi-tetrazole derivatives: a new design direction for energetic materials |
| Q39377271 | Consequence of one-electron oxidation and one-electron reduction for aniline. |
| Q83429421 | Consequences of one-electron oxidation and one-electron reduction for 4-aminopyrimidine--DFT studies |
| Q82503073 | Conserved water-mediated H-bonding dynamics of catalytic His159 and Asp158: insight into a possible acid-base coupled mechanism in plant thiol protease |
| Q44166885 | Constant pH molecular dynamics (CpHMD) and molecular docking studies of CquiOBP1 pH-induced ligand releasing mechanism |
| Q51010197 | Constant pressure hybrid Monte Carlo simulations in GROMACS. |
| Q51045802 | Construction and conformational behavior of peptoids with cis-amide bond geometry: design of a peptoid with alternate φ, ψ values of inverse PP-II/PP-II and PP-I structures. |
| Q88868570 | Construction of a molecular structure model of mild-oxidized Chinese lignite using Gaussian09 based on data from FTIR, solid state 13C-NMR |
| Q73451570 | Construction of a toroidal model for the magainin pore |
| Q85574827 | Construction of double- and triple-decker sandwich compounds from half-sandwich compounds: a theoretical assessment |
| Q30157634 | Continuous metadynamics in essential coordinates as a tool for free energy modelling of conformational changes. |
| Q46099566 | Contribution of arginine-glutamate salt bridges to helix stability |
| Q42995125 | Contribution of charged and polar residues for the formation of the E1-E2 heterodimer from Hepatitis C Virus |
| Q85888213 | Contribution of phenylalanine side chain intercalation to the TATA-box binding protein-DNA interaction: molecular dynamics and dispersion-corrected density functional theory studies |
| Q46775745 | Controlling activation barrier by carbon nanotubes as nano-chemical reactors. |
| Q50225595 | Controlling light absorption and photoelectric properties of coumarin-triphenylaminedye by different acceptor functional groups. |
| Q84364327 | Controlling the aggregation and rate of release in order to improve insulin formulation: molecular dynamics study of full-length insulin amyloid oligomer models |
| Q82907040 | Cooperative effect of water molecules in the self-catalyzed neutral hydrolysis of isocyanic acid: a comprehensive theoretical study |
| Q51615084 | Cooperative effects between halogen bonds and pnicogen bonds in XBr∙∙∙OFH2P∙∙∙NH3 (X = F, Cl, CN, NC, OH, and NO2) complexes. |
| Q30620006 | Cooperative modelling and design on the computing grid: data, flux and knowledge interoperability |
| Q86592672 | Cooperativity between fluorine-centered halogen bonds: investigation of substituent effects |
| Q83577422 | Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations |
| Q91479999 | Cooperativity of hydrogen bonding network in microsolvated biotin, the ligand of avidin class proteins |
| Q53060207 | Cooperativity of intermolecular hydrogen bonds in microsolvated DMSO and DMF clusters: a DFT, AIM, and NCI analysis. |
| Q46265335 | Coordination complexes of 4-methylimidazole with ZnII and CuII in gas phase and in water: a DFT study. |
| Q89397269 | Coordination numbers in hydrated Cu(II) ions |
| Q89425114 | Copper-catalyzed cyclopropanation reaction of but-2-ene |
| Q48829196 | Core-dependent and ligand-dependent relativistic corrections to the nuclear magnetic shieldings in MH4-n Y n (n = 0-4; M = Si, Ge, Sn, and Y = H, F, Cl, Br, I) model compounds. |
| Q46130623 | Core-valence correlation effects on IR calculations: the BF3 and BCl3 cases |
| Q90896818 | Correction of diffusion calculations when using two types of non-rectangular simulation boxes in molecular simulations |
| Q92336157 | Correction to: A DFT study on the mechanism of the organocatalytic synthesis of a benzoxazine-substituted indolizine derivative |
| Q91622854 | Correction to: Adsorption and dissociation of gas-phase HCl molecules on Al17q(q = -2 - +3) ions |
| Q94504055 | Correction to: Characterization of the inhibition mechanism of a tissue factor inhibiting single-chain variable fragment: a combined computational approach |
| Q114228698 | Correction to: Electronic structure and interaction in CH4@ C60: a first‑principle investigation |
| Q88392853 | Correction to: Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) β-diketonate complexes |
| Q114228702 | Correction to: Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian |
| Q91319265 | Correction to: Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics |
| Q97907206 | Correction to: Insights into the mechanism(s) of digestion of crystalline cellulose by plant class C GH9 endoglucanases |
| Q103013603 | Correction to: MEAM-based MD calculations of melting temperature for Fe |
| Q92454889 | Correction to: Molecular modeling as a design tool for sunscreen candidates: a case study of bemotrizinol |
| Q92439435 | Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I |
| Q47813890 | Correction to: Theoretical investigation on the water-assisted excited-state proton transfer of 7-azaindole derivatives: substituent effect |
| Q84465569 | Correlation between biological activity and binding energy in systems of integrin with cyclic RGD-containing binders: a QM/MM molecular dynamics study |
| Q91285158 | Correlation between molecular acidity (pKa) and vibrational spectroscopy |
| Q90111556 | Correlation between molecular charge densities and sensitivity of nitrogen-rich heterocyclic nitroazole derivative explosives |
| Q44028560 | Correlation between substituent constants and hyperpolarizabilities for di-substituted trans-azobenzenes. |
| Q91455498 | Correlation between the pKa and nuclear shielding of α-hydrogen of ketones |
| Q88955900 | Correlations between the 1H NMR chemical shieldings and the pKa values of organic acids and amines |
| Q50441547 | Coupling between the BLUF and EAL domains in the blue light-regulated phosphodiesterase BlrP1. |
| Q44310997 | Coupling of mechanical and electronic properties of carbon nanotubes |
| Q48339296 | Couplings and recouplings of four angular momenta: Alternative 9j symbols and spin addition diagrams. |
| Q89127476 | Covalent character and electric field dependence of H2-AgX (X = F - I) |
| Q46013163 | Covalent complexes of proteasome model with peptide aldehyde inhibitors MG132 and MG101: docking and molecular dynamics study. |
| Q84373502 | Covalent hybridization of CNT by thymine and uracil: a computational study |
| Q90614709 | Crack and its interaction with defects in Al coated with Cu50Zr50 metallic glass thin film: an MD simulation study |
| Q99706635 | Critical assessment of the FeC and CO bond strength in carboxymyoglobin: a QM/MM local vibrational mode study |
| Q86028552 | Critical test of some computational methods for prediction of NMR ¹H and ¹³C chemical shifts |
| Q92268893 | Crown-like charge-transfer lithium-doped boron oxide complexes B8O2Li+/0 |
| Q51609614 | Crystal and electronic structures and high-pressure behavior of AgSO4, a unique narrow band gap antiferromagnetic semiconductor: LDA(+U) picture. |
| Q97647025 | Crystal morphology prediction of 2,2',4,4',6,6'-hexanitrostilbene (HNS) by molecular scale simulation |
| Q57966747 | Crystal structure and conformational analysis of s-cis-(acetylacetonato)(ethylenediamine-N,N′-diacetato)-chromium(III) |
| Q51522033 | Crystal structure, detonation performance, and thermal stability of a new polynitro cage compound: 2, 4, 6, 8, 10, 12, 13, 14, 15-nonanitro-2, 4, 6, 8, 10, 12, 13, 14, 15-nonaazaheptacyclo [5.5.1.1(3, 11).1 (5, 9)] pentadecane. |
| Q39019571 | Curcumin and hydroxamate-derivative (PCI-34058) interfere with histone deacetylase I catalytic core Asp-His charge relay system: atomistic simulation studies. |
| Q44575631 | Cyano or o-nitrophenyl? Which is the optimal electron-withdrawing group for the acrylic acid acceptor of D-π-A sensitizers in DSSCs? A density functional evaluation. |
| Q44601296 | Cyclen substitution with urea-containing dendrimeric branches. Theoretical study considering the concept of collectivity |
| Q38423462 | Cyclo-hexa-peptides at the water/cyclohexane interface: a molecular dynamics simulation |
| Q91261277 | Cycloaddition reactions of pristine and endohedral fullerene molecules: possible anticancer activity |
| Q36627896 | Cytotoxic effect and molecular docking of 4-ethoxycarbonylmethyl-1-(piperidin-4-ylcarbonyl)-thiosemicarbazide--a novel topoisomerase II inhibitor. |
| Q53121484 | D2BIA-flexible, not (explicitly) arbitrary and reference/structurally invariant-a very effective and improved version of the D3BIA aromaticity index. |
| Q89731516 | DDAPRED: a computational method for predicting drug repositioning using regularized logistic matrix factorization |
| Q46469798 | DFT analysis of the electronic structure of Fe(IV) species active in nitrene transfer catalysis: influence of the coordination sphere. |
| Q95274313 | DFT analysis of the interaction between Hg2+ and monodentate neutral ligands using NBO, EDA, and QTAIM |
| Q46521691 | DFT and GA studies on the QSAR of 2-aryl-5-nitro-1H-indole derivatives as NorA efflux pump inhibitors |
| Q38306810 | DFT and MD study of the divalent-cation-mediated interaction of ochratoxin A with DNA nucleosides |
| Q46888187 | DFT and MP2 investigations of L-proline and its hydrated complexes |
| Q86854768 | DFT and MP2 study of low barrier proton transfer in hydrazide schiff base tautomers via water bridges and in the gas |
| Q45700713 | DFT and MP2 study of the interaction between corannulene and alkali cations |
| Q43244616 | DFT and MP2 study on the electrophilic addition reaction of bromine to exo-tricyclo[3.2.1.0(2.4)]oct-6-ene |
| Q50981651 | DFT and TDDFT investigation of the Schiff base formed by tacrine and saccharin. |
| Q43557662 | DFT and TDDFT study on the electronic structure and photoelectrochemical properties of dyes derived from cochineal and lac insects as photosensitizer for dye-sensitized solar cells |
| Q85737360 | DFT and docking studies of rhodostreptomycins A and B and their interactions with solvated/nonsolvated Mg²⁺ and Ca²⁺ ions |
| Q51853832 | DFT and electrochemical studies on nortriptyline oxidation sites. |
| Q99576397 | DFT and molecular docking studies of self-assembly of sulfone analogues and graphene |
| Q91455522 | DFT calculation of AsH3 adsorption and dissociation on Ni- and Cu-doped graphene |
| Q98949484 | DFT calculation of hydrothermal mechanism on preparation of MoS2 |
| Q86876429 | DFT calculation of the electronic properties of fluorene-1,3,4-thiadiazole oligomers |
| Q84708101 | DFT calculations on nitrodiborane compounds as new potential high energy materials |
| Q114228691 | DFT calculations, structural analysis, solvent effects, and non-covalent interaction study on the para-aminosalicylic acid complex as a tuberculosis drug: AIM, NBO, and NMR analyses |
| Q86032726 | DFT comparison of the OH-initiated degradation mechanisms for five chlorophenoxy herbicides |
| Q38796658 | DFT computational correlations on conformational barriers of Zn2+ and Ni2+ chiral meso-(α,β-unsaturated)- porphyrins |
| Q45988668 | DFT investigation of the 1-octene metathesis reaction mechanism with the Phobcat precatalyst. |
| Q46372333 | DFT investigation of the mismatched base pairs (T-Hg-T)3, (U-Hg-U)3, d(T-Hg-T)2, and d(U-Hg-U)2. |
| Q83327386 | DFT investigation of the thermodynamics and mechanism of electrophilic chlorination and iodination of arenes |
| Q59278759 | DFT investigation of the vibrational properties of GC Watson-Crick and Hoogsteen base pairs in the presence of Mg2+, Ca2+, and Cu2+ ions |
| Q51595448 | DFT investigation on dihydrogen-bonded amine-borane complexes. |
| Q51525414 | DFT investigation on the decarboxylation mechanism of ortho hydroxy benzoic acids with acid catalysis. |
| Q51693642 | DFT investigation on the reaction mechanism catalyzed by α-phosphomannomutase1 in protonated/deprotonated states. |
| Q44564350 | DFT investigations of phosphotriesters hydrolysis in aqueous solution: a model for DNA single strand scission induced by N-nitrosoureas |
| Q92985029 | DFT mechanistic studies on the regio-, stereo-, and enantio-selectivity of 1,3 dipolar cycloadditions of quinolinium imides with olefins, maleimides, and benzynes for the synthesis of fused N,N'-heterocycles |
| Q44103826 | DFT model cluster studies of O₂ adsorption on hydrogenated titania sub-nanoparticles. |
| Q50568046 | DFT modeling on the suitable crown ether architecture for complexation with Cs⁺ and Sr²⁺ metal ions. |
| Q85076954 | DFT modeling, UV-Vis and IR spectroscopic study of acetylacetone-modified zirconia sol-gel materials |
| Q41866684 | DFT studies of COOH tip-functionalized zigzag and armchair single wall carbon nanotubes. |
| Q34352862 | DFT studies of acrolein molecule adsorption on pristine and Al-doped graphenes |
| Q41859054 | DFT studies of conversion of methyl chloride and three substituted chloromethyl tetrahydrofuran derivatives during reaction with trimethylamine |
| Q48041974 | DFT studies of hydrocarbon combustion on metal surfaces. |
| Q44695878 | DFT studies of imino and thiocarbonyl ligands with the pentaaqua Mg²⁺ cation: affinity and associated parameters |
| Q85888352 | DFT studies of the adsorption and dissociation of H₂O on the Al₁₃ cluster: origins of this reactivity and the mechanism for H₂ release |
| Q42241627 | DFT studies of the conversion of four mesylate esters during reaction with ammonia |
| Q83978986 | DFT studies of the phenol adsorption on boron nitride sheets |
| Q46471984 | DFT studies on isomerization reactions in the copolymerization of ethylene and methyl acrylate catalyzed by Ni-diimine and Pd-diimine complexes |
| Q93002022 | DFT studies on nitrogen-rich pyrazino [2, 3-e] [1, 2, 3, 4] tetrazine-based high-energy density compounds |
| Q41763324 | DFT studies on one-electron oxidation and one-electron reduction for 2- and 4-aminopyridines. |
| Q85843391 | DFT studies on the intrinsic conformational properties of non-ionic pyrrolysine in gas phase |
| Q59909154 | DFT studies on the mechanisms of palladium-catalyzed intramolecular arylation of a silyl C(sp3)–H bond |
| Q53531968 | DFT studies on the palladium-catalyzed dearomatization reaction between naphthalene allyl chloride and allyltributylstannane. |
| Q36768241 | DFT studies on the structural and vibrational properties of polyenes |
| Q86028548 | DFT study of 1-butyl-3-methylimidazolium salicylate: a third-generation ionic liquid |
| Q92248250 | DFT study of CO adsorption on nitrogen/boron doped-graphene for sensor applications |
| Q50877119 | DFT study of CO2 and H2O co-adsorption on carbon models of coal surface. |
| Q46249791 | DFT study of a series of crown-4 ethers and their selectivity trend for alkali metal cations: Li+ and Na+. |
| Q49797230 | DFT study of anisotropy effects on the electronic properties of diamond nanowires with nitrogen-vacancy center. |
| Q45960101 | DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption. |
| Q57147257 | DFT study of geometrical and vibrational features of a 3',5'-deoxydisugar-monophosphate (dDSMP) DNA model in the presence of counterions and solvent |
| Q51348344 | DFT study of glucose based glycolipid crown ethers and their complexes with alkali metal cations Na(+) and K(+). |
| Q38863691 | DFT study of isomers of the ruthenium dihydride complex RuH2(CO)2(AsMe2Ph)2. |
| Q43231224 | DFT study of linear and nonlinear optical properties of donor-acceptor substituted stilbenes, azobenzenes and benzilideneanilines. |
| Q52639237 | DFT study of nano zinc/copper voltaic cells. |
| Q80224801 | DFT study of new bipyrazole derivatives and their potential activity as corrosion inhibitors |
| Q53634718 | DFT study of ozone dissociation on BC₃ graphene with Stone-Wales defects. |
| Q46816973 | DFT study of sulfur derivatives of cumulenes and their protonated forms of interstellar interest and calculations of dissociation energies of protonated forms (SC(CH)C(n-2)S)(+) (n = 3-8). |
| Q87807045 | DFT study of the Lewis acid mediated synthesis of 3-acyltetramic acids |
| Q58607636 | DFT study of the dual catalytic role of L-proline in the aldol reaction and the effect of water on it |
| Q46177051 | DFT study of the effect of solvent on the H-atom transfer involved in the scavenging of the free radicals (·)HO2 and (·)O2(-) by caffeic acid phenethyl ester and some of its derivatives |
| Q51837862 | DFT study of the effects of interstitial impurities on the resistance of Cr-doped γ-Fe(111) surface dissolution corrosion. |
| Q46766471 | DFT study of the gas phase proton transfer in guanine assisted by water, methanol, and hydrogen peroxide |
| Q61811827 | DFT study of the hydrolysis reaction in atranes and ocanes: the influence of transannular bonding |
| Q101218232 | DFT study of the influence of impurities on the structural, electronic, optoelectronic, and nonlinear optical properties of graphene nanosheet functionalized by the carboxyl group -COOH |
| Q49159244 | DFT study of the interaction between the conjugated fluorescein and dabcyl system, using fluorescene quenching method. |
| Q48250081 | DFT study of the interactions between thiophene-based corrosion inhibitors and an Fe4 cluster. |
| Q30013723 | DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal |
| Q87944299 | DFT study of the mechanisms of nonenzymatic DNA repair by phytophenolic antioxidants |
| Q87619853 | DFT study of the per-6-amino-β-cyclodextrin as catalyst in synthesis of 2-aryl-2,3-dihydro-4-quinolones |
| Q51055878 | DFT study of water adsorption on lignite molecule surface. |
| Q87197182 | DFT study of zinc, cadmium, mercury, copper, silver, and gold complexes of 21,23-dioxaporphyrin and one-dimensional arrays of those complexes |
| Q51595689 | DFT study on crystalline 1,1-diamino-2,2-dintroethylene under high pressures. |
| Q89705961 | DFT study on tautomerism and natural bond orbital analysis of 4-substituted 1,2,4-triazole and its derivatives: solvation and substituent effects |
| Q52765006 | DFT study on the effects of catalysis by β-cyclodextrin in the reaction of p-nitrophenyl acetate. |
| Q52802879 | DFT study on the effects of β-cyclodextrin in synthesis of 2-phenylbenzimidazole via benzaldehyde and o-phenylenediamine. |
| Q46664665 | DFT study on the reactions of ClO⁻/BrO⁻ with RCl (R = CH₃, C₂H₅, and C₃H₇) in gas phase |
| Q98565054 | DFT study the water-gas shift reaction over Cu/α-MoC surface |
| Q80448493 | DFT tests for group 8 transition metal carbonyl complexes |
| Q85857330 | DFT, QTAIM, and NBO investigations of the ability of the Fe or Ni doped CNT to absorb and sense CO and NO |
| Q39704079 | DFT-B3LYP study of interactions between host biphenyl-1-aza-18-crown-6 ether derivatives and guest Cd(2+): NBO, NEDA, and QTAIM analyses |
| Q48428596 | DFT-based QSAR study of alkanols and alkanthiols using the conductor-like polarizable continuum model (CPCM). |
| Q102132324 | DFT-based investigation of different properties for transition metal-doped germanium TMGen (TM = Ru, Rh; n = 1-20) clusters |
| Q46744618 | DFT-based molecular modeling and vibrational study of the La(III) complex of 3,3'-(benzylidene)bis(4-hydroxycoumarin). |
| Q46816045 | DFT-based theoretical QSPR models of Q-e parameters for the prediction of reactivity in free-radical copolymerizations |
| Q46857255 | DFT/TDDFT computational study of the structural, electronic and optical properties of rhodium (III) and iridium (III) complexes based on tris-picolinate bidentate ligands |
| Q57355110 | DFT/TDDFT investigation on the chemical reactivities, aromatic properties, and UV–Vis absorption spectra of 1-butoxy-4-methoxybenzenepillar[5]arene constitutional isomers |
| Q46198180 | DFT: a dynamic study of the interaction of ethanol and methanol with platinum |
| Q45897541 | DPT tautomerization of the long A∙A Watson-Crick base pair formed by the amino and imino tautomers of adenine: combined QM and QTAIM investigation. |
| Q31163923 | Data mining using template-based molecular docking on tetrahydroimidazo-[4,5,1-jk][1,4]-benzodiazepinone (TIBO) derivatives as HIV-1RT inhibitors |
| Q47986488 | De novo design of 7-aminocoumarin derivatives as novel falcipain-3 inhibitors |
| Q38828068 | De novo design of VEGFR-2 tyrosine kinase inhibitors based on a linked-fragment approach |
| Q63353634 | De novo design of anticancer peptides by ensemble artificial neural networks |
| Q87532837 | De novo tertiary structure prediction using RNA123--benchmarking and application to Macugen |
| Q46157034 | De(side chain) model of epothilone: bioconformer interconversions DFT study |
| Q44511722 | Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product. |
| Q44127978 | Deciphering the binding mode of Zolpidem to GABA(A) α₁ receptor - insights from molecular dynamics simulation |
| Q44784315 | Decomposition mechanism of 3-N-morpholinosydnonimine (SIN-1)--a density functional study on intrinsic structures and reactivities |
| Q38711091 | Decoupled side chain and backbone dynamics for proton translocation - M2 of influenza A. |
| Q46881357 | Deducing the molecular properties of zwitterionic, protonated, deprotonated, and double-deprotonated forms of L-cysteine from vibrational spectroscopy (IR, Raman, VCD) and quantum chemical calculations. |
| Q92679222 | Defect-driven rotating system based on a double-walled carbon nanotube and graphene |
| Q92036558 | Defective graphene domains in boron nitride sheets |
| Q54368186 | Definition of the binding mode of phosphoinositide 3-kinase α-selective inhibitor A-66S through molecular dynamics simulation. |
| Q87557179 | Deformation density and energy decomposition to describe interactions between (η5-C5H5)M and highly reactive molecules C4H4 and (C3H3)- |
| Q55070276 | Deformation density components analysis of fullerene-based anti-HIV drugs. |
| Q44052575 | Degradation of polyvinyl alcohol under mechanothermal stretching |
| Q59716802 | Dehydration of a polyether type extraction agent and of the corresponding K+ complex: insights into liquid-liquid extraction mechanisms by quantum chemical methods |
| Q50624651 | Density functional and Møller-Plesset studies of cyclobutanone[...]HF and [...]HCl complexes. |
| Q40613874 | Density functional and docking studies of retinoids for cancer treatment. |
| Q51411414 | Density functional calculations for a high energy density compound of formula C6H 6-n (NO 2) n. |
| Q92648299 | Density functional calculations of nickel, palladium and cadmium adsorption onto (10,0) single-walled carbon nanotube |
| Q45941278 | Density functional computational studies on (E)-2-[(2-Hydroxy-5-nitrophenyl)-iminiomethyl]-4-nitrophenolate. |
| Q82276795 | Density functional computations of enantioselective alkynylation of aldehyde catalyzed by chiral zinc(II)-complexes |
| Q43790040 | Density functional conformational study of 2-O-sulfated 3,6 anhydro-α-D-galactose and of neo-κ- and ι-carrabiose molecules in gas phase and water |
| Q84732878 | Density functional investigation of CO adsorption on Ni-doped single-walled armchair (5,5) boron nitride nanotubes |
| Q83697883 | Density functional investigation of hydrogen gas adsorption on Fe-doped pristine and Stone-Wales defected single-walled carbon nanotubes |
| Q50225925 | Density functional investigations on 2-naphthalenecarbonitrile dimerization within cucurbit[8]uril cavitand. |
| Q44059332 | Density functional models of the mechanism for decarboxylation in orotidine decarboxylase |
| Q93218154 | Density functional prediction of non cubic isomers of cubane and nitrated cubanes |
| Q45814023 | Density functional studies of closed-shell attractions of S(AuPH3)2 and HS(AuPH3)2 + and their dimers |
| Q46941191 | Density functional studies of the stepwise substitution of pyridine, pyridazine, pyrimidine, pyrazine, and 1,3,5-triazine with BCO. |
| Q86076511 | Density functional studies of the stepwise substitution of pyrrole, furan, and thiophene with BCO |
| Q82253753 | Density functional studies of the substituent effect on absorption and emission properties of 1, 8-naphthalimide derivatives |
| Q50233004 | Density functional studies on photophysical properties and chemical reactivities of the triarylboranes: effect of the constraint of planarity. |
| Q83246305 | Density functional studies on the endohedral complex of fullerene C70 with tetrahedrane (C4H4): C4H4@C70 |
| Q51433888 | Density functional study of H2O molecule adsorption on α-U(001) surface. |
| Q44847611 | Density functional study of bare gold clusters: the ten-vertex neutral system |
| Q79169004 | Density functional study of closed-shell attraction on X(ML)3 + (X = O, S, Se; M = Au, Ag, Cu) systems |
| Q53680318 | Density functional study of isoguanine tetrad and pentad sandwich complexes with alkali metal ions. |
| Q50458991 | Density functional study of molecular nitrogen adsorption on gold-copper and gold-silver binary clusters. |
| Q83096476 | Density functional study of oxygen vacancy formation and spin density distribution in octahedral ceria nanoparticles |
| Q45825113 | Density functional study of structural and electronic properties of small binary Be(n)Cu(m) (n + m = 2~7) clusters |
| Q47338306 | Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of Au(n)M (M = Al and Si, n = 1-9) clusters: comparison with pure gold clusters |
| Q54213405 | Density functional study on the adsorption of the drug isoniazid onto pristine and B-doped single wall carbon nanotubes. |
| Q51431508 | Density functional study on the derivatives of purine. |
| Q46341049 | Density functional theoretical study on the preferential selectivity of macrocyclic dicyclohexano-18-crown-6 for Sr⁺² ion over Th⁺⁴ ion during extraction from an aqueous phase to organic phases with different dielectric constants |
| Q46822554 | Density functional theory (DFT) study of the gas-phase decomposition of the Cd[((i)Pr)2PSSe] 2 single-source precursor for the CVD of binary and ternary cadmium chalcogenides. |
| Q84514105 | Density functional theory analysis of carbonyl sulfide hydrolysis: effect of solvation and nucleophile variation |
| Q91764690 | Density functional theory analysis of selective adsorption of AsH3 on transition metal-doped graphene |
| Q99368301 | Density functional theory and 3D-RISM-KH molecular theory of solvation studies of CO2 reduction on Cu-, Cu2O-, Fe-, and Fe3O4-based nanocatalysts |
| Q46314438 | Density functional theory and Møller-Plesset studies of hindered rotations of acetone |
| Q30319814 | Density functional theory and molecular dynamics investigations on substituted banana-shaped compounds |
| Q51107952 | Density functional theory and molecular dynamics study of the uranyl ion (UO₂)²⁺. |
| Q53387588 | Density functional theory calculations insight to the effect of anion on the nonlinear optical properties of LiInX2 (X = S, Se). |
| Q50964926 | Density functional theory calculations on azobenzene derivatives: a comparative study of functional group effect. |
| Q84241435 | Density functional theory calculations on the thermodynamic properties of polynitrosoprismanes |
| Q46965246 | Density functional theory characterisation of 4-hydroxyazobenzene |
| Q92101691 | Density functional theory evaluation of pristine and BN-doped biphenylene nanosheets to detect HCN |
| Q43826444 | Density functional theory investigation of cocaine water complexes |
| Q46208168 | Density functional theory investigation of electrophilic addition reaction of bromine to tricyclo[4.2.2.2(2,5)]dodeca-1,5-diene |
| Q86837563 | Density functional theory studies of the adsorption of hydrogen sulfide on aluminum doped silicane |
| Q57290351 | Density functional theory studies on a non-covalent interaction system: hydrogen-bonded dimers of zoledronate |
| Q86032732 | Density functional theory studies on hydroxylamine mechanism of cyclohexanone ammoximation on titanium silicalite-1 catalyst |
| Q84229625 | Density functional theory studies on the inclusion complexes of cyclic decapeptide with 1-phenyl-1-propanol enantiomers |
| Q50424216 | Density functional theory studies on the generation of trimethylenemethanes from the ring opening of dialkoxymethylenecyclopropanes and methylenecyclopropanethioacetals and follow-up reactions. |
| Q51808228 | Density functional theory study of C₂F₅I synthesis over activated carbon catalyst. |
| Q46350822 | Density functional theory study of epoxy polymer chains adsorbing onto single-walled carbon nanotubes: electronic and mechanical properties |
| Q52726542 | Density functional theory study of interactions between carbon monoxide and iron tetraaza macrocyclic complexes, FeTXTAA (X = -Cl, -OH, -OCH3, -NH2, and -NO2). |
| Q62117660 | Density functional theory study of mixed-phase TiO2: heterostructures and electronic properties |
| Q91785187 | Density functional theory study of selective aerobic oxidation of cyclohexane: the roles of acetic acid and cobalt ion |
| Q51111072 | Density functional theory study of small X-doped Mg(n) (X = Fe, Co, Ni, n = 1-9) bimetallic clusters: equilibrium structures, stabilities, electronic and magnetic properties. |
| Q84145943 | Density functional theory study of small nickel clusters |
| Q49608118 | Density functional theory study of structural and electronic properties of trans and cis structures of thiothixene as a nano-drug. |
| Q53496275 | Density functional theory study of the mechanism for the formation of glycidyl esters from triglyceride. |
| Q83299600 | Density functional theory study of the potassium complexation of an unsymmetrical 1,3-alternate calix[4]-crown-5-N-azacrown-5 bearing two different crown rings |
| Q93119539 | Density functional theory study of π-aromatic interaction of benzene, phenol, catechol, dopamine isolated dimers and adsorbed on graphene surface |
| Q84129353 | Density functional theory study on (LiNH2)n (n=1-5) clusters |
| Q84855293 | Density functional theory study on the interaction between keto-9H guanine and aspartic acid |
| Q45341395 | Density functional theory study on the reaction mechanism of synthesizing 1,3-dimethyl-2-imidazolidinone by urea method |
| Q91021849 | Density-functional study of hydrogen cyanide adsorption on silicene nanoribbons |
| Q48045194 | Density-functional study of the structures and properties of holmium-doped silicon clusters HoSi n (n = 3-9) and their anions |
| Q46539456 | Density-functional study on the equilibria in the ThDP activation |
| Q44571825 | Dependence of the optical absorption and Na+ binding energies of coumarin-crown ethers on the size and attachment position of ether ring: density functional investigation. |
| Q46564141 | Deprotonation and acidity characterization of biomass sugars: a first-principles study |
| Q34636022 | Description of local and global shape properties of protein helices |
| Q97637169 | Design and characteristics of novel PVA/PEG/Y2O3 structure for optoelectronics devices |
| Q53851876 | Design and dynamic simulation of minimal metallo-proteins. |
| Q92190079 | Design and photoelectric properties of D-A-π-A carbazole dyes with different π-spacers and acceptors for use in solar cells: a DFT and TD-DFT investigation |
| Q94564596 | Design and properties of N,N'-linked bis-1,2,4-triazoles compounds as promising energetic materials |
| Q51604466 | Design and selection of nitrogen-rich bridged di-1,3,5-triazine derivatives with high energy and reduced sensitivity. |
| Q44493569 | Design and synthesis of thiourea based receptor containing naphthalene as oxalate selective sensor |
| Q85822054 | Design and theoretical study of 15 novel high energy density compounds |
| Q84463052 | Design of 1-arylsulfamido-2-alkylpiperazine derivatives as secreted PLA2 inhibitors |
| Q46890428 | Design of Lewis acid-base complex: enhancing the stability and first hyperpolarizability of large excess electron compound |
| Q80488403 | Design of benzene-1,2-diamines as selective inducible nitric oxide synthase inhibitors: a combined de novo design and docking analysis |
| Q46619206 | Design of europium(III) complexes with high quantum yield |
| Q33389917 | Design of laser pulses for selective vibrational excitation of the N6-H bond of adenine and adenine-thymine base pair using optimal control theory |
| Q44173363 | Design of molecular switching and signaling based on proton transfer in 2-hydroxy Schiff bases: a computational study |
| Q98631372 | Design of novel ROCK inhibitors using fragment-based de novo drug design approach |
| Q100737724 | Design of novel molecules with considerable optical properties based on polymer of BODIPY molecules |
| Q40368736 | Design, synthesis, and characterization of BRC4 mutants based on the crystal structure of BRC4-RAD51(191-220). |
| Q91201159 | Designing a less immunogenic nattokinase from Bacillus subtilis subsp. natto: a computational mutagenesis |
| Q98304000 | Designing a new bispecific tandem single-chain variable fragment antibody against tumor necrosis factor-α and interleukin-23 using in silico studies for the treatment of rheumatoid arthritis |
| Q97427346 | Designing a novel material with considerable nonlinear optical responses based on the bicorannulenyl molecule |
| Q91857709 | Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells |
| Q90070710 | Designing indaceno thiophene-based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches |
| Q94674237 | Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells |
| Q83520030 | Designing molecular devices by altering bond lengths |
| Q91860904 | Designing new quinoline-based organic photosensitizers for dye-sensitized solar cells (DSSC): a theoretical investigation |
| Q91533030 | Designing of non-fullerene 3D star-shaped acceptors for organic solar cells |
| Q37432433 | Destabilization of the MutSα's protein-protein interface due to binding to the DNA adduct induced by anticancer agent carboplatin via molecular dynamics simulations |
| Q51847631 | Detection of symmetrical decomposition of molecules--isotopomeric analysis of the M/2 clusters. |
| Q47596288 | Determination of amino acid pairs in human p53 protein sensitive to mutations/variants by means of a random approach |
| Q51558897 | Determination of best-fit potential parameters for a reactive force field using a genetic algorithm. |
| Q45186085 | Determination of fuzzy logic membership functions using genetic algorithms: application to structure-odor modeling |
| Q60469347 | Determination of key receptor–ligand interactions of dopaminergic arylpiperazines and the dopamine D2 receptor homology model |
| Q51122665 | Determination of the effects of water adsorption on the sensitivity and detonation performance of the explosive JOB-9003 by molecular dynamics simulation. |
| Q50711267 | Determination of the protonation state of the Asp dyad: conventional molecular dynamics versus thermodynamic integration. |
| Q51099085 | Determination of the shape and curvature of nonplanar lipid bilayers that are bent in a single plane in molecular dynamics simulations. |
| Q114228693 | Determination of the standard enthalpy of formation of iodine compounds through the G2 and G3(MP2)//B3-SBK theories |
| Q45417826 | Determining functionally important amino acid residues of the E1 protein of Venezuelan equine encephalitis virus |
| Q53925655 | Developing consensus 3D-QSAR and pharmacophore models for several beta-secretase, farnesyl transferase and histone deacetylase inhibitors. |
| Q33430844 | Developing novel approaches to improve binding energy estimation and virtual screening: a PARP case study |
| Q50050602 | Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water. |
| Q96688731 | Development and application of coarse-grained MARTINI model of skin lipid ceramide [AP] |
| Q82973552 | Development of a QSPR model for predicting thermal stabilities of nitroaromatic compounds taking into account their decomposition mechanisms |
| Q53252198 | Development of a coarse-grained α-chitin model on the basis of MARTINI forcefield. |
| Q38760601 | Development of an AMBER-compatible transferable force field for poly(ethylene glycol) ethers (glymes). |
| Q84785573 | Development of multiple QSAR models for consensus predictions and unified mechanistic interpretations of the free-radical scavenging activities of chromone derivatives |
| Q45300993 | Development of physics based analytical interatomic potential for palladium-hydride |
| Q98514173 | Development of piperidinyl dipyrrrolopyridine-based dual inhibitors of Janus kinase and Bruton's tyrosine kinase: a potential therapeutic probability to deal with rheumatoid arthritis |
| Q40204284 | Development of realistic models for Double Metal Cyanide catalyst active sites |
| Q92466554 | Development of sodium glucose co-transporter 2 (SGLT2) inhibitors with novel structure by molecular docking and dynamics simulation |
| Q89383525 | Diel oscillation in the optical activity of carotenoids in the absorption spectrum of Nannochloropsis |
| Q84373954 | Dielectric and conformal studies of 1-propanol and 1-butanol in methanol |
| Q92834745 | Dielectric and optical properties of porous graphenes with uniform pore structures |
| Q64034374 | Diels-Alder reactivities of cycloalkenediones with tetrazine |
| Q75258833 | Diels-Alder reactivity of benzannulated isobenzofurans as assessed by density functional theory |
| Q87366307 | Different proton transfer channels for the transformation of zwitterionic alanine-(H₂O)(n=2-4) to nonzwitterionic alanine-(H₂O)(n=2-4): a density functional theory study |
| Q51171012 | Different transport behaviors of NH4 (+) and NH3 in transmembrane cyclic peptide nanotubes. |
| Q49017485 | Differential evolution for protein folding optimization based on a three-dimensional AB off-lattice model. |
| Q54429888 | Diffusional behavior and guest conformational analysis of hexadecane-1,16-diol and hexadecane in urea crystal model via molecular dynamics simulation approach. |
| Q51489537 | Dimensionality reduction in computational demarcation of protein tertiary structures. |
| Q51693647 | Dimerization of miniature C20 and C28 fullerenes in nanoautoclave. |
| Q48145294 | Dimerization of quercetin, Diels-Alder vs. radical-coupling approach: a joint thermodynamics, kinetics, and topological study. |
| Q85992121 | Dinitroamino benzene derivatives: a class new potential high energy density compounds |
| Q49375444 | Dinuclear adducts of di-o-iminoquinone ligands with CoII diketonates: computational insights into two-step valence tautomeric rearrangements. |
| Q93173164 | Diradical-singlet character of 1,3-dipoles affects reactivity of 1,3-dipolar cycloaddition reactions and intramolecular cyclization |
| Q95804814 | Direct ab initio dynamics studies of the hydrogen abstraction reactions of hydrogen atom with n-propyl radical and isopropyl radical |
| Q39528981 | Direct ab initio study on the rate constants of radical C2(A 3Π(u)) + C3H8 reaction |
| Q86590242 | Direct and solvent-assisted keto-enol tautomerism and hydrogen-bonding interactions in 4-(m-chlorobenzylamino)-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one: a quantum-chemical study |
| Q87249660 | Direct dynamics simulations of the hydrogen abstraction reaction Cl + CF₃CF₂CH₂OH |
| Q47753243 | Discovering protein-ligand chalcogen bonding in the protein data bank using endocyclic sulfur-containing heterocycles as ligand search subsets. |
| Q47128569 | Discovering the stacking landscape of a pyridine-pyridine system |
| Q50852401 | Discovery of ERBB3 inhibitors for non-small cell lung cancer (NSCLC) via virtual screening. |
| Q92736266 | Discovery of SBF1 as an allosteric inhibitor targeting the PIF-pocket of 3-phosphoinositide-dependent protein kinase-1 |
| Q42222907 | Discovery of in silico hits targeting the nsP3 macro domain of chikungunya virus |
| Q51745758 | Discovery of new druggable sites in the anti-cholesterol target HMG-CoA reductase by computational alanine scanning mutagenesis. |
| Q51695973 | Discovery of new β-D-glucosidase inhibitors via pharmacophore modeling and QSAR analysis followed by in silico screening. |
| Q85957994 | Discovery of novel covalent proteasome inhibitors through a combination of pharmacophore screening, covalent docking, and molecular dynamics simulations |
| Q42716086 | Discovery of novel low-molecular-weight HIV-1 inhibitors interacting with cyclophilin A using in silico screening and biological evaluations |
| Q92972211 | Discovery of novel natural compound inhibitors targeting estrogen receptor α by an integrated virtual screening strategy |
| Q50728831 | Discovery of novel urokinase plasminogen activator (uPA) inhibitors using ligand-based modeling and virtual screening followed by in vitro analysis. |
| Q34422375 | Discovery of potent inhibitors for interleukin-2-inducible T-cell kinase: structure-based virtual screening and molecular dynamics simulation approaches. |
| Q44553341 | Discovery of σ-hole interactions involving ylides |
| Q89208474 | Dispersion and polar flattening: noble gas-halogen complexes |
| Q39461877 | Dissipative particle dynamics simulations of the viscosities of molten TNT and molten TNT suspensions containing nanoparticles |
| Q34394785 | Dissociation quenching using exceptional points |
| Q82722633 | Distinct interactions between the human adrenergic beta(2) receptor and Galpha(s)--an in silico study |
| Q90550916 | Distributed Gaussian orbitals for the description of electrons in an external potential |
| Q34178185 | Distributions of amino acids suggest that certain residue types more effectively determine protein secondary structure. |
| Q52676244 | Diversity and motif conservation in protein 3D structural landscape: exploration by a new multivariate simulation method. |
| Q87330592 | Do coinage metal anions interact with substituted benzene derivatives? |
| Q88197548 | Do dihydroxymagnesium carboxylates form Grignard-type reagents? A theoretical investigation on decarboxylative fragmentation |
| Q64007401 | Do the substituent effects affect conformational freedom of squalene in hopene biosynthesis? |
| Q99366574 | Do weak interactions affect the biological behavior of DNA? A DFT study of CpG island-like chains |
| Q33471539 | Docking and 3D QSAR studies of protoporphyrinogen oxidase inhibitor 3H-pyrazolo[3,4-d][1,2,3]triazin-4-one derivatives |
| Q43137789 | Docking and 3D QSAR study of thiourea analogs as potent inhibitors of influenza virus neuraminidase |
| Q44045827 | Docking and 3D-QSAR modeling of cyclin-dependent kinase 5/p25 inhibitors |
| Q43258463 | Docking and 3D-QSAR studies of acetohydroxy acid synthase inhibitor sulfonylurea derivatives |
| Q83096482 | Docking and 3D-QSAR studies of diverse classes of human aromatase (CYP19) inhibitors |
| Q46099559 | Docking and molecular dynamics simulation of quinone compounds with trypanocidal activity. |
| Q44059307 | Docking and molecular dynamics studies at trypanothione reductase and glutathione reductase active sites |
| Q39033824 | Docking and molecular dynamics studies on triclosan derivatives binding to FabI. |
| Q82352030 | Docking and molecular dynamics study on the inhibitory activity of N, N-disubstituted-trifluoro-3-amino-2-propanols-based inhibitors of cholesteryl ester transfer protein |
| Q43242966 | Docking of sialic acid analogues against influenza A hemagglutinin: a correlational study between experimentally measured and computationally estimated affinities |
| Q53312777 | Docking of the alkaloid geissospermine into acetylcholinesterase: a natural scaffold targeting the treatment of Alzheimer's disease. |
| Q45922523 | Docking studies on a refined human beta(2) adrenoceptor model yield theoretical affinity values in function with experimental values for R-ligands, but not for S-antagonists. |
| Q80518780 | Docking studies on kinesin spindle protein inhibitors: an important cooperative 'minor binding pocket' which increases the binding affinity significantly |
| Q44340867 | Docking studies suggest ligand-specific delta-opioid receptor conformations. |
| Q51612612 | Docking study and binding free energy calculation of poly (ADP-ribose) polymerase inhibitors. |
| Q47576341 | Docking, molecular dynamics and quantitative structure-activity relationship studies for HEPTs and DABOs as HIV-1 reverse transcriptase inhibitors |
| Q38634585 | Docking-assisted 3D-QSAR studies on xanthones as α-glucosidase inhibitors |
| Q84629352 | Docking-based 3D-QSAR analyses of pyrazole derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors |
| Q38912817 | Docking-based virtual screening of Brazilian natural compounds using the OOMT as the pharmacological target database. |
| Q41968066 | Does Al4H(14)(-) cluster anion exist? High-level ab initio study |
| Q30810013 | Does cation break the cyano bond? A critical evaluation of nitrile-cation interaction |
| Q86355471 | Does glimepiride alter the pharmacokinetics of sildenafil citrate in diabetic nephropathy animals: investigating mechanism of interaction by molecular modeling studies |
| Q43213479 | Does molecular docking reveal alternative chemopreventive mechanism of activation of oxidoreductase by sulforaphane isothiocyanates? |
| Q86854343 | Does single-electron chalcogen bond exist? Some theoretical insights |
| Q84282650 | Does the copolymer poly(vinylidene cyanide-tricyanoethylene) possess piezoelectricity? |
| Q42162335 | Does the donor-acceptor concept work for designing synthetic metals? III. Theoretical investigation of copolymers between quinoid acceptors and aromatic donors |
| Q51571655 | Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study. |
| Q90626563 | Does the stability of the stacking motif surpass the planar motif in 2-amino-4-nitrophenol? - a CCSD(T) analysis |
| Q42992206 | Domain-based homology modeling and mapping of the conformational epitopes of envelope glycoprotein of west nile virus |
| Q46346942 | Donation and back-donation analyzed through a charge transfer model based on density functional theory |
| Q93337621 | Donor functionalized quinoline based organic sensitizers for dye sensitized solar cell (DSSC) applications: DFT and TD-DFT investigations |
| Q91547451 | Donor-acceptor symmetric and antisymmetric tunneling matrix elements: a pathway model investigation of protein electron transfer |
| Q56998407 | Donor-enhanced bridge effect on the electronic properties of triphenylamine based dyes: density functional theory investigations |
| Q53452168 | Double coned inverse sandwich complexes [M-(η4-C 4H 4)-M'] of Gr-IA and Gr-IIA metals: theoretical study of electronic of structure and second hyperpolarizability. |
| Q50075741 | Double-layer carbon nanocapsules with radioiodine content and its interaction with calcium, phosphorus, and strontium. |
| Q63197636 | Driving and retarding forces in a chemical reaction |
| Q39252509 | Drug permeability prediction using PMF method |
| Q94555629 | Druggability and drug-likeness concepts in drug design: are biomodelling and predictive tools having their say? |
| Q53223808 | Dual functions of Lewis acid and base of Se in F2C=Se and their interplay in F 2CSe•••NH 3•••HX. |
| Q51064463 | Dual-inhibitors of STAT5 and STAT3: studies from molecular docking and molecular dynamics simulations. |
| Q89357580 | Dynamic behavior and selective adsorption of a methanol/water mixture inside a cyclic peptide nanotube |
| Q86078863 | Dynamic characterization and substrate binding of cis-2,3-dihydrobiphenyl-2,3-diol dehydrogenase-an enzyme used in bioremediation |
| Q64944018 | Dynamic conformational states of DNA containing T.T or BrdU.T mispaired bases: wobble H-bond pairing versus cross-strand inter-atomic contacts. |
| Q79387613 | Dynamic domains and geometrical properties of HIV-1 gp120 during conformational changes induced by CD4 binding |
| Q92829091 | Dynamic fluxionality of ternary Mg2BeB8 cluster: a nanocompass |
| Q51489887 | Dynamic mechanical characterization of CNT-PP nanocomposites. |
| Q48613394 | Dynamic molecules: molecular dynamics for everyone. An internet-based access to molecular dynamic simulations: basic concepts. |
| Q85809810 | Dynamic motion of La atom inside the C₇₄ (D₃h) cage: a relativistic DFT study |
| Q97587632 | Dynamic probing of structural evolution for Co50Ni50 metallic glass during pressurized cooling using atomistic simulation |
| Q73129242 | Dynamical clustering of red blood cells in capillary vessels |
| Q33599838 | Dynamical insight into Caenorhabditis elegans eIF4E recognition specificity for mono-and trimethylated structures of mRNA 5' cap. |
| Q38815460 | Dynamical persistence of active sites identified in maltose-binding protein. |
| Q83185493 | Dynamical probing of allosteric control in nuclear receptors |
| Q90291341 | Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases |
| Q84629348 | Dynamics comparison of two myoglobins with a distinct heme active site |
| Q39511108 | Dynamics of DNA polymerase I (Klenow fragment) under external force |
| Q90291781 | Dynamics of heroin molecule inside the lipid membrane: a molecular dynamics study |
| Q51618458 | Dyotropic rearrangement of bridgehead substituents in closed dithienylethenes; conjugated verses non-conjugated analogues. |
| Q44144522 | EGF domain II of protein Pb28 from Plasmodium berghei interacts with monoclonal transmission blocking antibody 13.1. |
| Q88108999 | EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations |
| Q40786723 | EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions |
| Q89490138 | EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics |
| Q50955654 | EPSP synthase flexibility is determinant to its function: computational molecular dynamics and metadynamics studies. |
| Q47168559 | ETS-NOCV decomposition of the reaction force for double-proton transfer in formamide-derived systems |
| Q36956735 | ETS-NOCV description of σ-hole bonding |
| Q44413282 | Easy methods to study the smart energetic TNT/CL-20 co-crystal |
| Q93049489 | Effect of CO2 and H2O on the behavior of shale gas confined inside calcite [104] slit-like nanopore: a molecular dynamics simulation study |
| Q57897342 | Effect of HPr phosphorylation on structure, dynamics, and interactions in the course of transcriptional control |
| Q46486610 | Effect of Pt and Sn on the adsorption of n-heptane in gamma-Al2O3 catalyst models. |
| Q50554884 | Effect of alkyl substitution on H-bond strength of substituted amide-alcohol complexes. |
| Q91695274 | Effect of aluminum content on detonation velocity and density of emulsion explosives |
| Q35475945 | Effect of atom- and group-based truncations on biomolecules simulated with reaction-field electrostatics. |
| Q37018734 | Effect of benzoannulation on tautomeric preferences of 4,6-di(pyridin-2-yl)cyclohexane-1,3-dione. |
| Q92209641 | Effect of chalcogen atoms on the electronic band gaps of donor-acceptor-donor type semiconducting polymers: a systematic DFT investigation |
| Q87037291 | Effect of collision energy on the reaction mechanism of C((3)P) + OH(X(2) Π) → CO(X(1) Σ(+)) + H((2)S) |
| Q85510182 | Effect of cooperativity in lithium bonding on the strength of halogen bonding and tetrel bonding: (LiCN)n···ClYF3 and (LiCN)n···YF3Cl (Y = C, Si and n = 1-5) complexes as a working model |
| Q84433622 | Effect of dehydrogenation/hydrogenation on the linear and nonlinear optical properties of Li@porphyrins |
| Q50954477 | Effect of donor strength of extended alkyl auxiliary groups on optoelectronic and charge transport properties of novel naphtha[2,1-b:6,5-b']difuran derivatives: simple yet effective strategy. |
| Q51217666 | Effect of electric charging on the velocity of water flow in CNT. |
| Q91956040 | Effect of electric field on polarization and decomposition of RDX molecular crystals: a ReaxFF molecular dynamics study |
| Q87636342 | Effect of electric field on the microcosmic properties of cation compound containing 2,2,6,6-tetramethyl-1-piperidinyloxy and imidazole unit |
| Q30362956 | Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach. |
| Q91417445 | Effect of external electric field on C-X ··· π halogen bonds |
| Q91021340 | Effect of external static electric fields on the dynamic heterogeneity of ionic liquids |
| Q87997799 | Effect of grain boundary complexions on the deformation behavior of Ni bicrystal during bending creep |
| Q46274452 | Effect of host framework on the diffusion process in microporous material: a molecular dynamics simulation investigation |
| Q114228692 | Effect of hydrogen coverage on elastic and optical properties of silicene: a first-principle study |
| Q39377302 | Effect of metal Ions (Ni²⁺, Cu²⁺ and Zn²⁺) and water coordination on the structure of L-phenylalanine, L-tyrosine, L-tryptophan and their zwitterionic forms |
| Q51002443 | Effect of methyl groups on conformational properties of small ionized comb-like polyelectrolytes at the atomic level. |
| Q58614415 | Effect of methyl substituents in the reactivity of methylxanthines |
| Q99633038 | Effect of micro-H2O and micro-O2 on the decomposition characteristics of insulating medium C3F7CN gas using molecular dynamics and transition state method |
| Q46710359 | Effect of microsolvation on zwitterionic glycine: an ab initio and density functional theory study |
| Q51817747 | Effect of mismatch on binding of ADAR2/GluR-2 pre-mRNA complex. |
| Q47572049 | Effect of partial atomic charges on the calculated free energy of solvation of poly(vinyl alcohol) in selected solvents |
| Q53406038 | Effect of pathogenic mutations on the structure and dynamics of Alzheimer's A beta 42-amyloid oligomers. |
| Q43132141 | Effect of piratoxin II and acutohaemolysin phospholipase (PLA2) proteins on myristic fatty acid--an ONIOM and DFT study |
| Q94603928 | Effect of potassium on carbon adsorption on the Co(0001) surface |
| Q38617376 | Effect of pristine and functionalized single- and multi-walled carbon nanotubes on CO2 separation of mixed matrix membranes based on polymers of intrinsic microporosity (PIM-1): a molecular dynamics simulation study |
| Q50225079 | Effect of protonation and hydrogen bonding on 2, 4, 6-substituted pyrimidine and its salt complex-experimental and theoretical evidence. |
| Q98188160 | Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study |
| Q39248090 | Effect of salt valency and concentration on structure and thermodynamic behavior of anionic polyelectrolyte Na(+)-polyethacrylate aqueous solution. |
| Q47651833 | Effect of single-residue bulges on RNA double-helical structures: crystallographic database analysis and molecular dynamics simulation studies. |
| Q89490156 | Effect of sodium gluconate on molecular conformation of polycarboxylate superplasticizer studied by the molecular dynamics simulation |
| Q91956310 | Effect of solvent mixture on the formation of CL-20/HMX cocrystal explosives |
| Q91455540 | Effect of starch/CNT on biodesulfurization using molecular dynamic simulation |
| Q87584167 | Effect of stepwise microhydration on the guanidinium···π interaction |
| Q84953767 | Effect of stepwise microhydration on the methylammonium···phenol and ammonium···phenol interaction |
| Q79983753 | Effect of steric molecular field settings on CoMFA predictivity |
| Q97070298 | Effect of substitutional and vacancy defects on the electrical and mechanical properties of 2D-hexagonal boron nitride |
| Q46842786 | Effect of superalkali substituents on the strengths and properties of hydrogen and halogen bonds |
| Q84523953 | Effect of surface hydroxyls on DME and methanol adsorption over γ-Al(2)O(3) (hkl) surfaces and solvent effects: a density functional theory study |
| Q44489026 | Effect of surface hydroxyls on dimethyl ether synthesis over the γ-Al₂O₃ in liquid paraffin: a computational study |
| Q89304964 | Effect of temperature on elastic properties of CNT-polyethylene nanocomposite and its interface using MD simulations |
| Q30155944 | Effect of the SH3-SH2 domain linker sequence on the structure of Hck kinase |
| Q40056690 | Effect of the aminoacid composition of model α-helical peptides on the physical properties of lipid bilayers and peptide conformation: a molecular dynamics simulation |
| Q54070353 | Effect of the crystalline environment on the third-order nonlinear optical properties of L-arginine phosphate monohydrate: a theoretical study. |
| Q84145937 | Effect of the methylation of uracil and/or glycine on their mutual interaction |
| Q51489515 | Effect of the thermostat in the molecular dynamics simulation on the folding of the model protein chignolin. |
| Q46737551 | Effect of varying the 1-4 intramolecular scaling factor in atomistic simulations of long-chain N-alkanes with the OPLS-AA model |
| Q35545725 | Effect of water in amorphous polyvinyl formal: insights from molecular dynamics simulation |
| Q51279522 | Effects of CO/CO2/NO on elemental lead adsorption on carbonaceous surfaces. |
| Q97535487 | Effects of L-serine amino acid functionalization on electronic properties of a graphene plane in comparison with oxygen functionalization |
| Q53197233 | Effects of alloying on oxidation and dissolution corrosion of the surface of γ-Fe(111): a DFT study. |
| Q43756596 | Effects of bidentate coordination on the molecular properties rapta-C based complex using theoretical approach |
| Q89490260 | Effects of boron doping on structural, electronic, elastic, and optical properties of energetic crystal 2,6-diamino-3,5-dinitropyrazine-1-oxide: a theoretical study using the first principles calculation and Hirshfeld surface analysis |
| Q91881246 | Effects of counterions and solvents on the geometrical and vibrational features of dinucleoside-monophosphate (dNMP): case of 3',5'-dideoxycytidine-monophosphate (dDCMP) |
| Q91746921 | Effects of different dopant elements on structures, electronic properties, and sensitivity characteristics of nitromethane |
| Q114228703 | Effects of geometrical parameters and functionalization percentage on the mechanical properties of oxygenated single-walled carbon nanotubes |
| Q100296055 | Effects of heteroatoms in π-conjugated linkers on the optical and electronic properties of modified triphenylamine based dyes: towards DSSCs' applications |
| Q28829169 | Effects of ionization on stability of 1-methylcytosine - DFT and PCM studies |
| Q51625422 | Effects of ligand binding on the mechanical stability of protein GB1 studied by steered molecular dynamics simulation. |
| Q37053226 | Effects of local protein environment on the binding of diatomic molecules to heme in myoglobins. DFT and dispersion-corrected DFT studies |
| Q97587759 | Effects of molecular vacancy and ethylenediamine on structural and electronic properties of CH3NO2 surfaces |
| Q83499021 | Effects of nanoparticles on the compatibility of PEO-PMMA block copolymers |
| Q94595940 | Effects of oligolignol sizes and binding modes on a GH11 xylanase inhibition revealed by molecular modeling techniques |
| Q30432286 | Effects of organic solvents and substrate binding on trypsin in acetonitrile and hexane media |
| Q47996118 | Effects of protein binding on a lipid bilayer containing local anesthetic articaine, and the potential of mean force calculation: a molecular dynamics simulation approach |
| Q47175521 | Effects of shape, size, and pyrene doping on electronic properties of graphene nanoflakes. |
| Q43145378 | Effects of the V82A and I54V mutations on the dynamics and ligand binding properties of HIV-1 protease |
| Q87982768 | Effects of the adsorption of alkali metal oxides on the electronic, optical, and thermodynamic properties of the Mg12O12nanocage: a density functional theory study |
| Q47854655 | Effects of the nitrogen doping configuration and site on the thermal conductivity of defective armchair graphene nanoribbons |
| Q84563004 | Effects of the position and manner of hydration on the stability of solvated N-methylacetamides and the strength of binding between N-methylacetamide and water clusters: a computational study |
| Q42209969 | Effects of the protonation state in the interaction of an HIV-1 reverse transcriptase (RT) amino acid, Lys101, and a non nucleoside RT inhibitor, GW420867X. |
| Q87205434 | Effects of trimethylaluminium and tetrakis(ethylmethylamino) hafnium in the early stages of the atomic-layer-deposition of aluminum oxide and hafnium oxide on hydroxylated GaN nanoclusters |
| Q46217038 | Effects of tryptophan residue fluorination on streptavidin stability and biotin-streptavidin interactions via molecular dynamics simulations |
| Q53478652 | Effects of varying the 6-position oxidation state of hexopyranoses: a systematic comparative computational analysis of 48 monosaccharide stereoisomers. |
| Q44186056 | Effects of water content on the tetrahedral intermediate of chymotrypsin - trifluoromethylketone in polar and non-polar media: observations from molecular dynamics simulation |
| Q87152281 | Effects on lipid bilayer and nitrogen distribution induced by lateral pressure |
| Q45931878 | Efficient conformational sampling of multiconformational cyclic molecules: application to 1,4,7,10,13-Pentaoxacyclopentadecane. |
| Q48041606 | Efficient modulation of optical and electrical properties of X-shaped thermally activated delayed fluorescence emitters by substitution. |
| Q100765037 | Eigensolution techniques, expectation values and Fisher information of Wei potential function |
| Q95938030 | Electric double layer formation and storing energy processes on graphene-based supercapacitors from electrical and thermodynamic perspectives |
| Q84241390 | Electric field effect on (6,0) zigzag single-walled aluminum nitride nanotube |
| Q44794939 | Electric field effect on the zigzag (6,0) single-wall BC2N nanotube for use in nano-electronic circuits |
| Q47875686 | Electric-field-induced spin switch of endohedral dodecahedrane heterodimers H@C20Hn-C20Hn@M (M= Cu, Ag and Au, n = 15, 18, and 19): a theoretical study. |
| Q89483835 | Electrical tree inhibition by SiO2/XLPE nanocomposites: insights from first-principles calculations |
| Q102381113 | Electrocatalysis of molecular oxygen reduction reaction at liquid-liquid interface and DFT computational study of proton transfer from the conjugate acid of 2,2'-dipyridylamineto oxygen |
| Q47588823 | Electrochemical and theoretical studies of the interactions of a pyridyl-based corrosion inhibitor with iron clusters (Fe15, Fe30, Fe45, and Fe60). |
| Q46375277 | Electrochemical oxygen reduction mechanism on FeN2-graphene |
| Q44432599 | Electrode materials for biphenyl-based rectification devices |
| Q98652925 | Electrode surface modification of graphene-MnO2 supercapacitors using molecular dynamics simulations |
| Q58607632 | Electroic and optical properties of germanene/MoS heterobilayers: first principles study |
| Q86632198 | Electron correlation effects and density analysis of the first-order hyperpolarizability of neutral guanine tautomers |
| Q87986721 | Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid |
| Q46036887 | Electron density reactivity indexes of the tautomeric/ionization forms of thiamin diphosphate. |
| Q64906472 | Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis. |
| Q51530450 | Electron-induced reductive debromination of 2,3,4-tribromodiphenyl ether: a computational study. |
| Q53665685 | Electron-phonon coupling effects on intrachain polaron recombination in conjugated polymers. |
| Q40098956 | Electron-topological, energetic and π-electron delocalization analysis of ketoenamine-enolimine tautomeric equilibrium |
| Q90434809 | Electronegativity-a perspective |
| Q81672217 | Electronic analysis of vanadium and iron complexes containing distorted aromatic rings |
| Q51111068 | Electronic and ionization spectra of 1,1-diamino-2,2-dinitroethylene, FOX-7. |
| Q84577504 | Electronic and molecular structure of M-DNA fragments |
| Q90215025 | Electronic and optical properties of C24, C12X6Y6, and X12Y12 (X = B, Al and Y = N, P) |
| Q50451584 | Electronic and optical properties of N-doped Bi2O3 polymorphs for visible light-induced photocatalysis. |
| Q48108783 | Electronic and optical properties of functionalized zigzag ZnO nanotubes. |
| Q98390955 | Electronic and transport properties of graphene nanoflakes with the protrusion of different widths |
| Q51680013 | Electronic coherence dephasing in excitonic molecular complexes: role of Markov and secular approximations. |
| Q86953492 | Electronic effects of the substituent on the dioxygen-activating abilities of substituted iron tetraphenylporphyrins: a theoretical study |
| Q47750121 | Electronic fine structure calculation of metal complexes with three-open-shell s, d, and p configurations. |
| Q96232807 | Electronic investigation and spectroscopic analysis using DFT with the long-range dispersion correction on the six lowest conformers of 2.2.3-trimethyl pentane |
| Q30361195 | Electronic polarization stabilizes tertiary structure prediction of HP-36. |
| Q48062215 | Electronic properties modifications of single-wall boron nitride with lithium atom intercalation. |
| Q89425128 | Electronic properties of FeCl3 and CrO3 interacting with GaN nanotubes from density functional calculations |
| Q84165642 | Electronic properties of neuroleptics: ionization energies of benzodiazepines |
| Q46625298 | Electronic properties of some nitrobenzo[a]pyrene isomers: a possible relationship to mutagenic activity |
| Q48337773 | Electronic properties of the polypyrrole-dopant anions ClO4- and MoO42-: a density functional theory study. |
| Q84326787 | Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study |
| Q43867931 | Electronic structure and PCA analysis of covalent and non-covalent acetylcholinesterase inhibitors. |
| Q49560692 | Electronic structure and bonding of the dinuclear metal M2(CO)10 decacarbonyls: applications of natural orbitals for chemical valence. |
| Q50442881 | Electronic structure and conformational properties of 1H-indole-3-acetic acid. |
| Q43850861 | Electronic structure and decomposition reaction mechanism of cyclopropenone, phenylcylopropenone and their sulfur analogues: a theoretical study. |
| Q114228701 | Electronic structure and interaction in CH4@C60: a first-principle investigation |
| Q99713275 | Electronic structure and magnetic properties of naphthalene- and stilbene-diimide-bridged diuranium(V) complexes: a theoretical study |
| Q57125371 | Electronic structure and optical properties of Cu-doping and Zn vacancy impurities in ZnTe |
| Q46915118 | Electronic structure and properties of neutral, anionic and cationic silicon-nitrogen nanoclusters |
| Q91843085 | Electronic structure and second-order nonlinear optical property of chiral peropyrenes |
| Q45022702 | Electronic structure and stabilities of Ni-doped germanium nanoclusters: a density functional modeling study. |
| Q42947310 | Electronic structure modeling of dinuclear copper(II)-methacrylic acid complex by density functional theory |
| Q90134169 | Electronic structure of hybrid pentaheptite carbon nanoflakes containing boron-nitrogen motifs |
| Q41271144 | Electronic structure of modelized vs. real carbon-chain containing organometallic dinuclear complexes: similarities and differences. |
| Q89490142 | Electronic structure of polythiophene gas sensors for chlorinated analytes |
| Q93039585 | Electronic structure properties of transition metal dichalcogenide nanotubes: a DFT benchmark |
| Q58058387 | Electronic structure study using density functional theory in organic dendrimers |
| Q39498780 | Electronic structure theory based study of proline interacting with gold nano clusters |
| Q88599076 | Electronic structure, mechanical and thermodynamic properties of BaPaO3 under pressure |
| Q48693735 | Electronic structure, rovibrational, and dipole moment calculations for the AsCl molecule. |
| Q46351147 | Electronic structures of bisnoradamantenyl and bisnoradamantanyl dications and related species |
| Q48047815 | Electronic structures of elements according to ionization energies |
| Q53165212 | Electronic transport properties of BN sheet on adsorption of ammonia (NH3) gas. |
| Q43834640 | Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures |
| Q87272628 | Electronic, magnetic and optical properties of Cu, Ag, Au-doped Si clusters |
| Q52704126 | Electropolymerization of 3',4'-disubstituted 2,2':5',2″-terthiophene derivatives. A theoretical and photovoltaic characterization. |
| Q90873530 | Electrostatic explanation of D1228V/H/N-induced c-Met resistance and sensitivity to type I and type II kinase inhibitors in targeted gastric cancer therapy |
| Q43023970 | Electrostatic interactions play an essential role in DNA repair and cold-adaptation of uracil DNA glycosylase |
| Q46171465 | Electrostatic potential maps of damaged DNA studied by image analysis tools. 8-Oxoguanine and abasic site lesions |
| Q60459609 | Electrostatic solvent effects on the conversion of substituted carbonyl oxides to dioxiranes |
| Q92849699 | Electrostatic/entropic macromolecule manipulation in nanochannel. Swapping of macromolecule locations |
| Q90291414 | Electrostatics and polarization determine the strength of the halogen bond: a red card for charge transfer |
| Q50484950 | Electrostatics of Cytochrome-c assemblies. |
| Q50207785 | Elimination of the azeotropic point of acetone and methanol by 1,3-dimethylimidazolium dimethylphosphate: an ab initio calculation study. |
| Q51889275 | Elongation cutoff technique: low-order scaling SCF method. |
| Q99706678 | Elucidating esterification reaction during deposition of cutin monomers from classical molecular dynamics simulations |
| Q91567463 | Elucidating the origin of selectivity of [3 + 2]-cycloaddition reactions between thioketone and carbohydrate-derived nitrones by the DFT |
| Q45004394 | Elucidating the structural basis of diphenyl ether derivatives as highly potent enoyl-ACP reductase inhibitors through molecular dynamics simulations and 3D-QSAR study |
| Q40023248 | Elucidation of binding mode and three dimensional quantitative structure-activity relationship studies of a novel series of protein kinase B/Akt inhibitors |
| Q87250088 | Elucidation of hydroxyl groups-antioxidant relationship in mono- and dihydroxyflavones based on O-H bond dissociation enthalpies |
| Q51574907 | Elucidation of specific aspects of dielectric constants of conjugated organic compounds: a QSPR approach. |
| Q90324119 | Elucidation of the molecular and electronic structures of some magic silver clusters Agn (n = 8, 18, 20) |
| Q101477159 | Embedded atom method potential for hydrogen on palladium surfaces |
| Q92138722 | Embedded-atom method interatomic potential for boron nanostructures |
| Q48701215 | Empirical correction for PM7 band gaps of transition-metal oxides. |
| Q30994743 | Empirical force field for cisplatin based on quantum dynamics data: case study of new parameterization scheme for coordination compounds |
| Q46913289 | Empty versus filled polyhedra: 11 vertex bare germanium clusters |
| Q53398730 | Emulating structural stability of Pseudomonas mendocina lipase: in silico mutagenesis and molecular dynamics studies. |
| Q41379884 | Enantiomeric discrimination of chiral organic salts by chiral aza-15-crown-5 ether with C 1 symmetry: experimental and theoretical approaches |
| Q87354680 | Encapsulation of alkyl and aryl derivatives of quaternary ammonium cations within cucurbit[n]uril (n = 6,7) and their inverted diastereomers: density functional investigations |
| Q33460905 | Encapsulation of sodium radio-iodide in fullerene C₆₀. |
| Q38789611 | Endohedral metalloborofullerenes M@B44 (M = Ca, Sr, Ba): a computational investigation |
| Q87231990 | Energetic salts from nitroformate ion |
| Q85195001 | Energetic stability, atomic and electronic structures of extended γ-graphyne: A density functional study |
| Q40479327 | Energetics and reactivity of small beryllium deuterides |
| Q51252636 | Energetics of liposomes encapsulating silica nanoparticles. |
| Q91912517 | Energy level gamut-a wide-angle lens to look at photoelectronic properties of diketopyrrolopyrrole-benzothiadiazole-based small molecules |
| Q91455869 | Enhanced GROMACS: toward a better numerical simulation framework |
| Q30432692 | Enhanced hybrid search algorithm for protein structure prediction using the 3D-HP lattice model |
| Q51055885 | Enhanced visible-light response of metal-free doped bulk h-BN as potential efficient photocatalyst: a computational study. |
| Q44400094 | Enhancing and modulating the intrinsic acidity of imidazole and pyrazole through beryllium bonds. |
| Q51489898 | Enhancing effect of metal coordination interaction on pnicogen bonding. |
| Q88034302 | Enhancing effects of hydrogen/halogen bonds on σ-hole interactions involving ylide |
| Q85897888 | Enhancing the hydrogen bond between the bridged hydrogen atom of diborane and ammonia |
| Q48189162 | Ensemble-based virtual screening: identification of a potential allosteric inhibitor of Bcr-Abl |
| Q50910256 | Ensembling and filtering: an effective and rapid in silico multitarget drug-design strategy to identify RIPK1 and RIPK3 inhibitors. |
| Q45025854 | Entropy versus aromaticity in the conformational dynamics of aromatic rings |
| Q34173129 | Environment influences on the aromatic character of nucleobases and amino acids |
| Q30910625 | Environmental polarity induces conformational transitions in a helical peptide sequence from bacteriophage T4 lysozyme and its tandem duplicate: a molecular dynamics simulation study |
| Q34801749 | Equilibrium and folding simulations of NS4B H2 in pure water and water/2,2,2-trifluoroethanol mixed solvent: examination of solvation models |
| Q83437361 | Equilibrium geometries, stabilities, and electronic properties of the cationic Au n Be + (n = 1-8) clusters: comparison with pure gold clusters |
| Q84040373 | Equivalent potential of water for the electronic structure of glycine |
| Q83847667 | Erratum and answer to the comment by Harris on: Numerical treatment of two-center overlap integrals (J Mol Mod, 12,213-220, 2006) |
| Q88382563 | Erratum to: Adsorption of amino acids on the magnetite-(111)-surface: a force field study |
| Q89391776 | Erratum to: Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles |
| Q51729289 | Erratum to: Density functional theory study of C₂F₅I synthesis over activated carbon catalyst. |
| Q47600114 | Erratum to: First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals |
| Q93562795 | Erratum to: Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes |
| Q87825964 | Erratum to: Microsolvation and hydration enthalpies of CaC2O4(H2O) n (n = 0-16) and C2O42-(H2O) n (n = 0-14): an ab initio study |
| Q85360554 | Erratum to: Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT |
| Q88092295 | Erratum to: Theoretical study of the H + HCN → H + HNC process |
| Q44294035 | Establishing conditions for simulating hydrophobic solutes in electric fields by molecular dynamics: effects of the long-range van der Waals treatment on the apparent particle mobility. |
| Q42060989 | Esters with imidazo [1,5-c] quinazoline-3,5-dione ring spectral characterization and quantum-mechanical modeling |
| Q82123796 | Estimating the carbonyl anharmonic vibrational frequency from affordable harmonic frequency calculations |
| Q50090572 | Estimating the densities of benzene-derived explosives using atomic volumes. |
| Q38342324 | Estimation of formamide harmonic and anharmonic modes in the Kohn-Sham limit using the polarization consistent basis sets |
| Q51307033 | Estimation of melting points of large set of persistent organic pollutants utilizing QSPR approach. |
| Q57792520 | Estimation of the thermal and photochemical stabilities of pheromones |
| Q43577130 | Ethylene dimerization catalyzed by mixed phosphine-iminophosphorane nickel(II) complexes: a DFT investigation |
| Q50463842 | Europium doped zinc sulfide: a correlation between experimental and theoretical calculations. |
| Q89898235 | Evaluating Minnesota 2006 density functionals against some challenging problems in DFT |
| Q60198048 | Evaluating apoenzyme–coenzyme–substrate interactions of methane monooxygenase with an engineered active site for electron harvesting: a computational study |
| Q51083574 | Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory. |
| Q46486606 | Evaluating molecular similarity using reduced representations of the electron density |
| Q53523989 | Evaluation of active designs of cephalosporin C acylase by molecular dynamics simulation and molecular docking. |
| Q46972528 | Evaluation of density functional methods on the geometric and energetic descriptions of species involved in Cu⁺-promoted catalysis |
| Q39925606 | Evaluation of modern DFT functionals and G3n-RAD composite methods in the modelization of organic singlet diradicals |
| Q33527948 | Evaluation of molecular descriptors and HPLC retention data of analgesic and anti-inflammatory drugs by factor analysis in relation to their pharmacological activity |
| Q84514109 | Evaluation of natural and nitramine binding energies to 3-D models of the S1S2 domains in the N-methyl-D-aspartate receptor |
| Q38843277 | Evaluation of one-dimensional potential energy surfaces for prediction of spectroscopic properties of hydrogen bonds in linear bonded complexes. |
| Q52029163 | Evaluation of overlap integrals with integer and noninteger n Slater-type orbitals using auxiliary functions. |
| Q92213791 | Evaluation of the antioxidant potential of myricetin 3-O-α-L-rhamnopyranoside and myricetin 4'-O-α-L-rhamnopyranoside through a computational study |
| Q46860108 | Evaluation of the antiradical activity of hyperjovinol-A utilizing donor-acceptor maps. |
| Q102381163 | Evaluation of the bound state energies of some diatomic molecules from the approximate solutions of the Schrodinger equation with Eckart plus inversely quadratic Yukawa potential |
| Q46862239 | Evaluation of the chemical reactivity in lignin precursors using the Fukui function. |
| Q35008237 | Evaluation of the impact of functional diversification on Poaceae, Brassicaceae, Fabaceae, and Pinaceae alcohol dehydrogenase enzymes |
| Q33284018 | Evaluation of the utility of homology models in high throughput docking |
| Q51612161 | Evaluation of two-center Coulomb and hybrid integrals over complete orthonormal sets of Ψα-ETO using auxiliary functions. |
| Q87594319 | Evidence of a long C-C attractive interaction in cerussite mineral: QTAIM and ELF analyses |
| Q36381664 | Evidence supporting a critical contribution of intrinsically disordered regions to the biochemical behavior of full-length human HP1γ. |
| Q30838258 | Evidence supporting the existence of a NUPR1-like family of helix-loop-helix chromatin proteins related to, yet distinct from, AT hook-containing HMG proteins |
| Q91622870 | Evolution of diffusion and structure of six n-alkanes in carbon dioxide at infinite dilution over wide temperature and pressure ranges: a molecular dynamics study |
| Q48281296 | Evolution of methane density during melting in nanopores. |
| Q91558992 | Evolution of the atomic valence observed by the reaction fragility spectra on the reaction path |
| Q39523793 | Evolution of the hydrogen-bonding motif in the melamine-cyanuric acid co-crystal: a topological study |
| Q45007494 | Evolutionarily evolved discriminators in the 3-TPR domain of the Toc64 family involved in protein translocation at the outer membrane of chloroplasts and mitochondria |
| Q56897153 | Evolutionary trace analysis of CYP51 family: implication for site-directed mutagenesis and novel antifungal drug design |
| Q34376247 | Evolutionary trace analysis of ionotropic glutamate receptor sequences and modeling the interactions of agonists with different NMDA receptor subunits |
| Q90007498 | Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM |
| Q51654036 | Examination of the quality of various force fields and solvation models for the equilibrium simulations of GA88 and GB88. |
| Q45755787 | Examine the characterization of biofilm formation and inhibition by targeting SrtA mechanism in Bacillus subtilis: a combined experimental and theoretical study |
| Q90582567 | Examining the reaction between antioxidant compounds and 2,2-diphenyl-1-picrylhydrazyl (DPPH) through a computational investigation |
| Q104789722 | Excited state and charge transfer dynamics in gas phase molecule of CH3NH3PbI3: first-principles study |
| Q44059356 | Excited state conformational dynamics of semiflexibly bridged electron donor-acceptor systems: a semiempirical CI-study including solvent effects |
| Q33504267 | Excited state intramolecular proton transfer in 3-hydroxy flavone and 5-hydroxy flavone: a DFT based comparative study |
| Q46806064 | Excited-state relaxation paths of oxo/hydroxy and N9H/N7H tautomers of guanine: a CC2 theoretical study |
| Q96307304 | Exciton effect in new generation of carbon nanotubes: graphdiyne nanotubes |
| Q45841558 | Exohedral and endohedral adsorption of alkaline earth cations in BN nanocluster |
| Q48220899 | Exohedral complexes of large fullerenes, a theoretical approach. |
| Q46198303 | Expansion of the sigma-hole concept |
| Q45921122 | Experimental and DFT computational studies on 5-benzyl-4-(3,4-dimethoxyphenethyl)-2H-1,2,4-triazol-3(4H)-one. |
| Q46648770 | Experimental and computational studies indicate the mutation of Glu12 to increase the thermostability of oligomeric protease from Pyrococcus horikoshii |
| Q91536904 | Experimental and molecular modeling study of a novel arylsulfonamide chalcone |
| Q43286583 | Experimental and quantum chemical calculational studies on 2-[(4-Fluorophenylimino)methyl]-3,5-dimethoxyphenol |
| Q39211357 | Experimental and theoretical assignment of the vibrational spectra of triazoles and benzotriazoles. Identification of IR marker bands and electric response properties |
| Q38673906 | Experimental and theoretical description of the optical properties of Myrcia sylvatica essential oil. |
| Q46020707 | Experimental and theoretical investigation of the molecular and electronic structure of 5-(4-aminophenyl)-4-(3-methyl-3-phenylcyclobutyl)thiazol-2-amine. |
| Q62124961 | Experimental and theoretical investigations of spectroscopic properties of azobenzene derivatives in solution |
| Q84075266 | Experimental and theoretical investigations on the structure-properties interrelationship of the gadolinium-vanadate-germanate glasses |
| Q89604231 | Experimental and theoretical studies of electrochemical oxidation of nicotinamide adenine dinucleotide at the modified SWCNT and graphene oxide |
| Q82760170 | Experimental and theoretical studies of the structure of tellurate-borate glasses network |
| Q93093010 | Experimental and theoretical study of corrosion inhibition performance of N-phenylthiourea for mild steel in hydrochloric acid and sodium chloride solution |
| Q50504703 | Experimental and theoretical study of dilute polyacrylamide solutions: effect of salt concentration. |
| Q51109272 | Experimental and theoretical study of the mechanism of hydrolysis of substituted phenyl hexanoates catalysed by globin in the presence of surfactant. |
| Q54715797 | Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential. |
| Q47733092 | Explaining the inhibition of cyclin-dependent kinase 5 by peptides derived from p25 with molecular dynamics simulations and MM-PBSA. |
| Q46238567 | Explaining the singlet complexes detected for the reaction Zr(3F) + CH3CH3 through a non-spin flip scheme. |
| Q89486027 | Exploiting σ-hole interaction to design small uncharged ligand molecules to stabilize G-quadruplex-DNA: a computational study |
| Q82675842 | Exploration of conformational transition in the aryl-binding site of human FXa using molecular dynamics simulations |
| Q52310580 | Exploration of nucleoprotein α-MoRE and XD interactions of Nipah and Hendra viruses. |
| Q52349456 | Exploration of selected electronic characteristics of half-sandwich organoruthenium(II) β-diketonate complexes. |
| Q39938150 | Exploration of structure, potential energy surface, and stability of planar C3B3. |
| Q48063016 | Exploration of the binding affinities between ecdysone agonists and EcR/USP by docking and MM-PB/GBSA approaches. |
| Q87194576 | Exploration of the binding mode between (-)-zampanolide and tubulin using docking and molecular dynamics simulation |
| Q30400317 | Exploration of the binding mode of α/β-type small acid soluble proteins (SASPs) with DNA. |
| Q82466277 | Exploration of the binding of curcumin analogues to human P450 2C9 based on docking and molecular dynamics simulation |
| Q82680399 | Exploration of the binding of proton pump inhibitors to human P450 2C9 based on docking and molecular dynamics simulation |
| Q48356437 | Exploration of the mechanism for LPFFD inhibiting the formation of beta-sheet conformation of A beta(1-42) in water. |
| Q84593141 | Exploration of the origin of large first hyperpolarizabilities of trisaza-bridged (36) fulleroids |
| Q51526303 | Exploration of the valproic acid binding site on histone deacetylase 8 using docking and molecular dynamic simulations. |
| Q51151340 | Exploration of various electronic properties along the reaction coordinate for hydration of Pt(II) and Ru(II) complexes; the CCSD, MPx, and DFT computational study. |
| Q86073721 | Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment |
| Q87229820 | Explore the reaction mechanism of the Maillard reaction: a density functional theory study |
| Q51550199 | Exploring 3D structure of human gonadotropin hormone receptor at antagonist state using homology modeling, molecular dynamic simulation, and cross-docking studies. |
| Q46521527 | Exploring 3D-QSAR of thiazole and thiadiazole derivatives as potent and selective human adenosine A3 receptor antagonists+. |
| Q81716173 | Exploring CYP1A1 as anticancer target: homology modeling and in silico inhibitor design |
| Q35127184 | Exploring a coarse-grained distributive strategy for finite-difference Poisson-Boltzmann calculations |
| Q98571120 | Exploring conformational changes of PPAR-Ɣ complexed with novel kaempferol, quercetin, and resveratrol derivatives to understand binding mode assessment: a small-molecule checkmate to cancer therapy |
| Q92136549 | Exploring free energy profile of petroleum thermal cracking mechanisms |
| Q84067632 | Exploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM |
| Q54158071 | Exploring ligand dissociation pathways from aminopeptidase N using random acceleration molecular dynamics simulation. |
| Q91292601 | Exploring properties of potassium 6-X-2-isonicotinoyltrifluoroborate (X=H, F, Cl, Br) salts and their anions by using ab initio calculations |
| Q85884991 | Exploring surface reactivity of phosphorous-doped (6,0) and (4,4) BC3 nanotubes: a DFT study |
| Q88668132 | Exploring the binding energy profiles of full agonists, partial agonists, and antagonists of the α7 nicotinic acetylcholine receptor |
| Q46434179 | Exploring the binding features of rimonabant analogues and acyclic CB1 antagonists: docking studies and QSAR analysis |
| Q92741802 | Exploring the binding modes of cordycepin to human adenosine deaminase 1 (ADA1) compared to adenosine and 2'-deoxyadenosine |
| Q44881975 | Exploring the binding of HIV-1 integrase inhibitors by comparative residue interaction analysis (CoRIA). |
| Q40122304 | Exploring the binding pocket for pyridopyrimidine ligands at the CCK1 receptor by molecular docking |
| Q93258155 | Exploring the binding properties of agonists interacting with glucocorticoid receptor: an in silico approach |
| Q39931490 | Exploring the cocrystallization potential of urea and benzamide |
| Q50079418 | Exploring the crizotinib resistance mechanism of NSCLC with the L1196M mutation using molecular dynamics simulation. |
| Q52689044 | Exploring the differences and similarities between urea and thermally driven denaturation of bovine serum albumin: intermolecular forces and solvation preferences. |
| Q48043858 | Exploring the effect of confinement on water clusters in carbon nanotubes |
| Q59930595 | Exploring the effect of oxygen-containing functional groups on the water-holding capacity of lignite |
| Q92378810 | Exploring the effect of phosphorus doping on the utility of g-C3N4 as an electrode material in Na-ion batteries using DFT method |
| Q41730061 | Exploring the interactions between isoprenoid chain and labdenediol diphosphate synthase based on molecular docking and quartz crystal microbalance |
| Q91476685 | Exploring the mechanism of alkene hydrogenation catalyzed by defined iron complex from DFT computation |
| Q43169526 | Exploring the molecular basis for selective binding of Mycobacterium tuberculosis Asp kinase toward its natural substrates and feedback inhibitors: a docking and molecular dynamics study. |
| Q104751047 | Exploring the optoelectronic and third-order nonlinear optical susceptibility of cross-shaped molecules: insights from molecule to material level |
| Q46332869 | Exploring the potential energy surface of novel [H, S, Se, Br] species: a high level first principle study |
| Q93259019 | Exploring the potential of iron to replace ruthenium in photosensitizers: a computational study |
| Q93002116 | Exploring the potential of novel transition metal complexes derived from ONO donor type ligand: a quantum chemical study |
| Q50076406 | Exploring the regioselectivity in the cycloaddition of azides to alkynes catalyzed by dinuclear copper clusters (Cu2AAC reaction) using the topologies of ∇2 ρ (r) and ∇∇2 ρ (r). |
| Q90042467 | Exploring the ring potential of 2,4-diaminopyrimidine derivatives towards the identification of novel caspase-1 inhibitors in Alzheimer's disease therapy |
| Q54343146 | Exploring the structural and functional impact of the ALK F1174L mutation using bioinformatics approach. |
| Q44347311 | Exploring the structure of opioid receptors with homology modeling based on single and multiple templates and subsequent docking: a comparative study. |
| Q84139941 | Exploring the substructural space of indole-3-carboxamide derivatives binding to renin: a novel active-site spatial partitioning approach |
| Q90550799 | Exploring triazine and heptazine based self assembled molecular materials through first principles investigations |
| Q86822261 | Exploring σ-hole bonding in XH3Si···HMY (X=H, F, CN; M=Be, Mg; Y=H, F, CH3) complexes: a "tetrel-hydride" interaction |
| Q42641519 | Extending the range of FRET--the Monte Carlo study of the antenna effect |
| Q55027423 | Extension of coarse-grained UNRES force field to treat carbon nanotubes. |
| Q87511250 | External electric field effects on the mechanical properties of the αβ-tubulin dimer of microtubules: a molecular dynamics study |
| Q104758474 | External electric field modulated second-order nonlinear optical response and visible transparency in hexalithiobenzene |
| Q102982634 | External electric field reduces the explosive sensitivity: a theoretical investigation into the hydrogen transference kinetics of the NH2NO2∙∙∙H2O complex |
| Q91216595 | Extra precision glide docking, free energy calculation and molecular dynamics studies of 1,2-diarylethane derivatives as potent urease inhibitors |
| Q42840327 | Extrapolation of water and formaldehyde harmonic and anharmonic frequencies to the B3LYP/CBS limit using polarization consistent basis sets |
| Q30874402 | F+ tunable laser activity and interaction of atomic halogens (F, Cl and Br) at the low coordinated surface sites of SrOAb initio and DFT calculations |
| Q84074870 | FDA approved drugs complexed to their targets: evaluating pose prediction accuracy of docking protocols |
| Q60469568 | FT-IR and FT-Raman study of hydrogen bonding in p -alkylcalix[8]arenes |
| Q46249188 | FTIR, Raman, and UV-Vis spectroscopic and DFT investigations of the structure of iron-lead-tellurate glasses |
| Q48750077 | Facet shapes and thermo-stabilities of H₂SO₄•HNO₃ hydrates involved in polar stratospheric clouds. |
| Q33482194 | Factor analysis of microbiological activity data and structural parameters of antibacterial quinolones |
| Q51568000 | Fast and accurate hybrid QM//MM approach for computing anharmonic corrections to vibrational frequencies. |
| Q36960833 | Fast learning optimized prediction methodology (FLOPRED) for protein secondary structure prediction |
| Q51942707 | Fast prediction of protein domain boundaries using conserved local patterns. |
| Q50705602 | Ferromagnetic ground state for a hypothetical iron-based extended metal atom chain. |
| Q51584586 | Fibpredictor: a computational method for rapid prediction of amyloid fibril structures. |
| Q43950418 | Fine structure in the transition region: reaction force analyses of water-assisted proton transfers |
| Q62423856 | Fingerprints in IR OH vibrational spectra of H2O clusters from different H-bond conformations by means of quantum-chemical computations |
| Q50986933 | First hyperpolarizability of cyclooctatetraene modulated by alkali and alkaline earth metals. |
| Q90134150 | First principle approach to elucidate transport properties through L-glutamic acid-based molecular devices using symmetrical electrodes |
| Q84354787 | First principle study of cysteine molecule on intrinsic and Au-doped graphene surface as a chemosensor device |
| Q87289870 | First principles calculations of phenol adsorption on pristine and group III (B, Al, Ga) doped graphene layers |
| Q51847106 | First principles calculations of the electronic and chemical properties of graphene, graphane, and graphene oxide. |
| Q50455537 | First principles calculations on the influence of water-filled cavities on the electronic structure of Prussian Blue. |
| Q84563000 | First principles investigation of oxygen adsorptions on hydrogen-terminated ZnO graphene-like nanosheets |
| Q91955946 | First principles investigation on armchair zinc oxide nanoribbons as uric acid sensors |
| Q91596553 | First principles investigations of the structural, elastic, vibrational, and thermodynamic properties of TiMg2O4 oxide spinels: cubic and tetragonal phases |
| Q86620309 | First principles investigations of vinazene molecule and molecular crystal: a prospective candidate for organic photovoltaic applications |
| Q53288545 | First principles simulation of temperature dependent electronic transition of FM-AFM phase BFO. |
| Q83639864 | First principles studies of the graphene-phenol interactions |
| Q47300468 | First principles study of periodic size dependent band gap variation of Cu doped ZnO single-wall nanotube |
| Q93361784 | First report of a planar and a quasi-planar Al13+ cluster having localized antiaromatic deltas within an aromatic sea: NICS, ELF, AIM, and AdNDP bonding analysis |
| Q83255670 | First- and second-row transition metal oxa-aza macrocyclic complexes: a DFT study of an octahedral conformation |
| Q91455546 | First-principle calculations of electronic, vibrational, and thermodynamic properties of 1,3-diamino-2,4,6-trinitrobenzene |
| Q114228697 | First-principle investigation of CO, CH4, and CO2 adsorption on Cr-doped graphene-like hexagonal borophene |
| Q54188955 | First-principle investigation on growth patterns and properties of cobalt-doped lithium nanoclusters. |
| Q53622544 | First-principles calculations of nickel, cadmium, and lead adsorption on a single-walled (10,0) carbon nanotube. |
| Q91978105 | First-principles investigation on cluster-assembled silicon nanotubes with Eu atoms encapsulation |
| Q90839012 | First-principles microkinetic analysis of dehydrogenation of cyclohexene on the Pt/Cu/Pt (111) surface |
| Q51516085 | First-principles molecular dynamics simulations of the H2O/Cu(111) interface. |
| Q86089674 | First-principles simulations of the chemical functionalization of (5,5) boron nitride nanotubes |
| Q99251437 | First-principles studies of HF and HCl adsorption over graphene |
| Q48882759 | First-principles study of Carbz-PAHTDDT dye sensitizer and two Carbz-derived dyes for dye sensitized solar cells. |
| Q85907505 | First-principles study of ammonium ions and their hydration in montmorillonites |
| Q57560113 | First-principles study of electric field effects on the structure, decomposition mechanism, and stability of crystalline lead styphnate |
| Q45386634 | First-principles study of energetic complexes (II): (5-cyanotetrazolato-N2) pentaammine cobalt (III) perchlorate (CP) and Ni, Fe and Zn analogues. |
| Q51702526 | First-principles study of terpyrrole as a potential hydrogen cyanide sensor: DFT calculations. |
| Q51594483 | First-principles study of the structural transformation, electronic structure, and optical properties of crystalline 2,6-diamino-3,5-dinitropyrazine-1-oxide under high pressure. |
| Q52691213 | First-principles study of the structural, elastic and electronic properties of SbXI (X=S, Se, Te) crystals. |
| Q38809452 | First-principles study of water desorption from montmorillonite surface. |
| Q43825827 | First-principles vdW-DF investigation on the interaction between the oxazepam molecule and C₆₀ fullerene. |
| Q53563977 | First-principles vdW-DF study on the enhanced hydrogen storage capacity of Pt-adsorbed graphene. |
| Q91985330 | Five- and six-member bowl-shaped structures from acylphloroglucinols: an ab initio and DFT study |
| Q82353417 | Flexibility of the exportins Cse1p and Xpot depicted by elastic network model |
| Q48089439 | FlgM anti-sigma factors: identification of novel members of the family, evolutionary analysis, homology modeling, and analysis of sequence-structure-function relationships |
| Q46168326 | Fluorescent sensors based on BODIPY derivatives for aluminium ion recognition: an experimental and theoretical study |
| Q45171511 | Fluorination of BC3 nanotubes: DFT studies |
| Q44362544 | Fold prediction and comparative modeling of Bdm1: a probable alpha/beta hydrolase associated with hot water epilepsy. |
| Q81606877 | Force field impact and spin-probe modeling in molecular dynamics simulations of spin-labeled T4 lysozyme |
| Q47696366 | Force field parametrization of hydrogenoxalate and oxalate anions with scaled charges. |
| Q39464963 | Force-field parameters for beryllium complexes in amorphous layers |
| Q47096134 | ForceGen: atomic covalent bond value derivation for Gromacs |
| Q120967936 | Foreword for Festschrift for Peter’s 80th birthday |
| Q91319063 | Foreword for the Festschrift on the occasion of the 60th birthday of Professor Pratim Kumar Chattaraj |
| Q92735615 | Formation and fragmentation of the tungsten clusters in gas phase |
| Q46138203 | Formation and isomerization of dicyclopenta[de,mn]anthracene. Electronic structure study. |
| Q91179747 | Formation of active species from ruthenium alkylidene catalysts-an insight from computational perspective |
| Q61809309 | Formation of metallacarboxylic acids through Hieber base reaction. A density functional theory study |
| Q89204561 | Formation of persistent organic pollutants from 2,4,5-trichlorothiophenol combustion: a density functional theory investigation |
| Q101325785 | Formation of supramolecular synthons in the crystalline structure of the dinitrosyl iron complexes with aliphatic thiourea ligands |
| Q51330212 | Formation of the Si-B bond: insertion reactions of silylenes into B-X(X = F, Cl, Br, O, and N) bonds. |
| Q42692689 | Formation of the Vilsmeier-Haack complex: the performance of different levels of theory |
| Q41904585 | Formation of β-cyclodextrin complexes in an anhydrous environment. |
| Q57770357 | Formazanate boron difluoride dyes: discrepancies between TD-DFT and wavefunction descriptions |
| Q39202813 | Fosfomycin induced structural change in fosfomycin resistance kinases FomA: molecular dynamics and molecular docking studies. |
| Q44350920 | Four-component pharmacophore model for endomorphins toward μ opioid receptor subtypes |
| Q41916230 | Fractal dimension as a measure of surface roughness of G protein-coupled receptors: implications for structure and function |
| Q96307320 | Fractional kinetics on thermal analysis: application to lumefantrine thermal decomposition |
| Q48257800 | Fractional nuclear charge approach to isolated anion densities for Hirshfeld partitioning methods |
| Q50658813 | Franck-Condon factors using supervised artificial neural networks. I. The CF+ cation. |
| Q53626604 | Free energy calculation provides insight into the action mechanism of selective PARP-1 inhibitor. |
| Q89017653 | Free energy profile and microkinetic modeling of base-catalyzed conjugate addition reaction of nitroalkanes to α,β-unsaturated ketones in polar and apolar solvents |
| Q51945721 | Free-energy force-field three-dimensional quantitative structure-activity relationship analysis of a set of p38-mitogen activated protein kinase inhibitors. |
| Q40679922 | Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes |
| Q91839747 | From GROMACS to LAMMPS: GRO2LAM : A converter for molecular dynamics software |
| Q50484837 | From cluster calculations to molecular materials: a mixed pseudopotential approach to modeling mixed-valence systems. |
| Q54564130 | From pure C₃₆ fullerene to cagelike nanocluster: a density functional study. |
| Q83327383 | From sequence to 3D structure of hyperbranched molecules: application to surface modified PAMAM dendrimers |
| Q45830533 | Full kinetics investigation of the formation reaction of phosphonate esters in the gas-phase: a theoretical study |
| Q42219045 | Full-length structural model of RET3 and SEC21 in COPI: identification of binding sites on the appendage for accessory protein recruitment motifs |
| Q91956102 | Fullerene C60 containing porphyrin-like metal center as drug delivery system for ibuprofen drug |
| Q96172625 | Fullerene-intercalated graphene nanocontainers for gas storage and sustained release |
| Q90895628 | Fullerene-like boron nitride cages BxNy (x + y = 28): stabilities and electronic properties from density functional theory computation |
| Q38851521 | Fullerenes and their derivatives as inhibitors of tumor necrosis factor-α with highly promoted affinities |
| Q47772483 | Fully relativistic rovibrational energies and spectroscopic constants of the lowest X:(1)0(+)g, A':(1)2( u ), A:(1)1 ( u ), B':(1)0(-)u and B:(1)0(+)u states of molecular chlorine |
| Q114228704 | Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian |
| Q38293339 | Functional analysis of the binding model of microbial inulinases using docking and molecular dynamics simulation |
| Q38433531 | Functional annotation of a novel toxin-antitoxin system Xn-RelT of Xenorhabdus nematophila; a combined in silico and in vitro approach. |
| Q50855542 | Functional insights from a comparative study on the dynamics of Antigen85 proteins and MPT51 from Mycobacterium tuberculosis. |
| Q30336447 | Functional prediction of a T-DNA tagged gene of Arabidopsis thaliana by in silico analysis. |
| Q50260531 | Functional role of R462 in the degradation of hyaluronan catalyzed by hyaluronate lyase from Streptococcus pneumoniae. |
| Q52694045 | Functional roles of T3.37 and S5.46 in the activation mechanism of the dopamine D1 receptor. |
| Q89297424 | Functionalization of fullerene via the Bingel reaction with α-chlorocarbanions: an ONIOM approach |
| Q92807049 | Functionalization of silicene and silicane with benzaldehyde |
| Q86275119 | Functionalization of the pristine and stone-wales defected BC3 graphenes with pyrene |
| Q61451075 | Functionalization of the transition metal oxides FeO, CoO, and NiO with alkali metal atoms decreases their ionization potentials by 3-5 eV |
| Q93077512 | Functionalized graphene pieces to trap the insecticide imidacloprid: a theoretical analysis |
| Q80253500 | Fundamental measure theory of hydrated hydrocarbons |
| Q93173291 | Further understanding of the Ru-centered [2+2] cycloreversion/cycloaddition involved into the interconversion of ruthenacyclobutane using the Grubbs catalysts from a reaction force analysis |
| Q40098031 | Fuzzy oil drop model to interpret the structure of antifreeze proteins and their mutants |
| Q81484680 | G2, G3, and complete basis set calculations of the thermodynamic properties of cis- and trans-triazene |
| Q81504814 | G2, G3, and complete basis set calculations on the thermodynamic properties of triazane |
| Q46697053 | G3(MP2)-CEP theory and applications for compounds containing atoms from representative first, second and third row elements of the periodic table. |
| Q89357588 | GIAO-DFT-NMR characterization of fullerene-cucurbituril complex: the effects of the C60@CB[9] host-guest mutual interactions |
| Q100937937 | GPU algorithms for density matrix methods on MOPAC: linear scaling electronic structure calculations for large molecular systems |
| Q57082068 | GROMACS 3.0: a package for molecular simulation and trajectory analysis |
| Q50204869 | Gaining insight into crizotinib resistance mechanisms caused by L2026M and G2032R mutations in ROS1 via molecular dynamics simulations and free-energy calculations. |
| Q44078754 | Galanthamine as bis-functional ligand for the acetylcholinesterase |
| Q83978982 | Gas adsorption on the Zn-, Pd- and Os-doped armchair (5,5) single-walled carbon nanotubes |
| Q86425809 | Gas phase acidities of N-substituted amine-boranes |
| Q101054293 | Gas separation using graphene nanosheet: insights from theory and simulation |
| Q48171188 | Gas-phase alkyl and N-alkylamino cation affinities of anionic alpha-oxygen nucleophiles (H n XO-; X = N, P, As, O, S, Se, F, Cl, Br; n = 0-2): a theoretical G2(+)M study |
| Q57798050 | Gas-phase reaction of benzo[a]anthracene with hydroxyl radical in the atmosphere: products, oxidation mechanism, and kinetics |
| Q57012711 | Gaussian-based Alignment of Protein Structures: Deriving a Consensus Superposition when Alternative Solutions Exist |
| Q42595009 | Gene identification and comparative molecular modeling of a Trypanosoma rangeli major surface protease |
| Q30377894 | Generation of a 3D model for human GABA transporter hGAT-1 using molecular modeling and investigation of the binding of GABA. |
| Q43238961 | Generation of soluble oligomeric beta-amyloid species via copper catalyzed oxidation with implications for Alzheimer's disease: a DFT study |
| Q47770552 | Geometric and electronic structures of new endohedral fullerenes: Eu@C72. |
| Q41255210 | Geometric consequences of electron delocalization for adenine tautomers in aqueous solution. |
| Q86148619 | Geometric description and electronic properties of the principal photosynthetic pigments of higher plants: a DFT study |
| Q84032411 | Geometric distortions on a three-coordinated T1 Cu site model as a potential strategy to modulate redox potential. A theoretical study |
| Q45787434 | Geometries of stacking interactions between phenanthroline ligands in crystal structures of square-planar metal complexes. |
| Q87774178 | Geometries, stabilities and electronic properties of beryllium-silicon Be₂Si(n) clusters |
| Q90905595 | Geometries, stabilities, and magnetic properties of Co2Bn (n = 1-10) clusters |
| Q47320057 | Geometry optimization of zirconium sulfophenylphosphonate layers by molecular simulation methods. |
| Q50225506 | Gibbs ensemble Monte Carlo simulation using an optimized potential model: pure acetic acid and a mixture of it with ethylene. |
| Q91120319 | Global and local charge transfer in electron donor-acceptor complexes |
| Q44605225 | Global and local chemical reactivities of mutagen X and simple derivatives |
| Q36702170 | Global and local molecular dynamics of a bacterial carboxylesterase provide insight into its catalytic mechanism. |
| Q46539866 | Global and local reactivity indexes applied to understand the chemistry of graphene oxide and doped graphene. |
| Q93274463 | Glyphosate adsorption on C60 fullerene in aqueous medium for water reservoir depollution |
| Q39842173 | GoLoco motif proteins binding to Galpha(i1): insights from molecular simulations |
| Q60160160 | Graphene-based pressure nano-sensors |
| Q92998556 | Graphical user interface for an easy and reliable construction of input files to CP2K |
| Q50862520 | Greedy replica exchange algorithm for heterogeneous computing grids. |
| Q46208174 | Ground state intermolecular proton transfer in the supersystems thymine-(H2O)n and thymine-(CH3OH)n, n = 1,2: a theoretical study |
| Q86222267 | Ground- and excited-state stability of the conformers of 3,5-dinitrocatechol and its complexes with W(VI) and V(V): combined theoretical and experimental study |
| Q51040040 | Growth analysis of sodium-potassium alloy clusters from 7 to 55 atoms through a genetic algorithm approach. |
| Q47304209 | Growth morphology of CL-20/HMX cocrystal explosive: insights from solvent behavior under different temperatures |
| Q46619209 | H-bonded complexes between acetylacetone and two molecules of methanol: HF and DFT level study |
| Q51215981 | H2 adsorption and dissociation on PdO(101) films supported on rutile TiO2 (110) facet: elucidating the support effect by DFT calculations. |
| Q93024145 | H2 adsorptions to CuRg (Rg = He-Kr) cation I and II series |
| Q91538125 | HBGA binding modes and selectivity in noroviruses upon mutation: a docking and molecular dynamics study |
| Q81546522 | HIV-1 GP120 V3 conformational and informational entropies |
| Q57713615 | HP 4 - and (CH 2 )P 3 - Anions Form Four-membered Rings with an Allyl Moiety ? An ab initio /NMR study |
| Q42697553 | Half-metallicity of graphene nanoribbons and related systems: a new quantum mechanical El Dorado for nanotechnologies... or a hype for materials scientists? |
| Q58176525 | Halogen bond tunability I: the effects of aromatic fluorine substitution on the strengths of halogen-bonding interactions involving chlorine, bromine, and iodine |
| Q44079637 | Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds. |
| Q51047424 | Halogen bonding and the design of new materials: organic bromides, chlorides and perhaps even fluorides as donors. |
| Q102145095 | Halogen bonding interactions in the XC5H4N···YCF3 (X = CH3, H, Cl, CN, NO2; Y = Cl, Br, I) complexes |
| Q80155379 | Halogen bonding: the sigma-hole. Proceedings of "Modeling interactions in biomolecules II", Prague, September 5th-9th, 2005 |
| Q101326275 | Halogen bonds and other noncovalent interactions in the crystal structures of trans-1,2-diiodo alkenes: an ab initio and QTAIM study |
| Q53542270 | Halogen bonds enhanced by σ-hole and π-hole interactions: a comparative study on cooperativity and competition effects between X∙∙∙N and S∙∙∙N interactions in H3N∙∙∙XCN∙∙∙SF2 and H 3N∙∙∙XCN∙∙∙SO2 complexes (X = F, Cl, Br and I). |
| Q101232335 | Halogen bonds on substituted dibromonitrobenzene derivatives |
| Q50550261 | Hardness maximization or equalization? New insights and quantitative relations between hardness increase and bond dissociation energy. |
| Q51488832 | Harmonic force field for nitro compounds. |
| Q43905001 | Heavy periodane. |
| Q91201162 | Hemiaminal route for the formation of interstellar glycine: a computational study |
| Q45975262 | Hemolytic mechanism of dioscin proposed by molecular dynamics simulations. |
| Q41464168 | Heteroatom and solvent effects on molecular properties of formaldehyde and thioformaldehyde symmetrically disubstituted with heterocyclic groups C4H3Y (where Y = O-Po). |
| Q99595969 | Heteroatom effects on aromaticity of five-membered rings in acenaphthylene analogs |
| Q57831639 | Heterogeneous nucleation of polymorphs on polymer surfaces: polymer–molecule interactions using a Coulomb and van der Waals model |
| Q57831643 | Heterogeneous nucleation of polymorphs on polymer surfaces: polymer–molecule interactions using a heterogeneous dielectric solvation model |
| Q46764345 | Hierarchic system of QSAR models (1D-4D) on the base of simplex representation of molecular structure |
| Q51922427 | Hierarchical modeling of protein interactions. |
| Q94948869 | High cell voltage and storage capacity of graphyne as the anode of K-ion batteries: computational studies |
| Q50021180 | High pressure and high temperature investigation of metallic perovskite SnTaO3. |
| Q44418977 | High pressure phase transition and elastic properties of covalent heavy rare-earth antimonides |
| Q45954396 | High temperature unfolding of a truncated hemoglobin by molecular dynamics simulation. |
| Q44958249 | High-pressure phase transition and thermoelastic properties of europium chalcogenides |
| Q86612778 | High-spin binuclear cyclopentadienyliron chlorides: a density functional theory study |
| Q58782083 | High-temperature superconductivity as viewed from the maximum hardness principle |
| Q46099557 | Higher order multipole moments for molecular dynamics simulations |
| Q44139271 | Highlighting a π-π interaction: a protein modeling and molecular dynamics simulation study on Anopheles gambiae glutathione S-transferase 1-2. |
| Q43219762 | Histamine (re)uptake by astrocytes: an experimental and computational study |
| Q34070346 | Hit clustering can improve virtual fragment screening: CDK2 and PARP1 case studies |
| Q40126234 | Hologram and 3D-quantitative structure toxicity relationship studies of azo dyes |
| Q30759658 | Homodimers of cytosine and 1-methylcytosine. A DFT study of geometry, relative stability and H-NMR shifts in gas-phase and selected solvents |
| Q44530514 | Homology model and docking studies on porcine β₂ adrenoceptor: description of two binding sites. |
| Q45273095 | Homology model and potential virus-capsid binding site of a putative HEV receptor Grp78. |
| Q42598672 | Homology model of human corticosteroid binding globulin: a study of its steroid binding ability and a plausible mechanism of steroid hormone release at the site of inflammation |
| Q46915428 | Homology model of nonmuscle myosin heavy chain IIA and binding mode analysis with its inhibitor blebbistatin |
| Q46444412 | Homology modeling and PAPS ligand (cofactor) binding study of bovine phenol sulfotransferase |
| Q39958465 | Homology modeling and atomic level binding study of Leishmania MAPK with inhibitors |
| Q82603395 | Homology modeling and docking analyses of M. leprae Mur ligases reveals the common binding residues for structure based drug designing to eradicate leprosy |
| Q46496806 | Homology modeling and dynamics of the extracellular domain of rat and human neuronal nicotinic acetylcholine receptor subtypes alpha4beta2 and alpha7. |
| Q44494533 | Homology modeling and examination of the effect of the D92E mutation on the H5N1 nonstructural protein NS1 effector domain |
| Q51784685 | Homology modeling and flex-ligand docking studies on the guinea pig beta(2) adrenoceptor: structural and experimental similarities/ differences with the human beta(2). |
| Q83627975 | Homology modeling and in silico screening of inhibitors for the substrate binding domain of human Siah2: implications for hypoxia-induced cancers |
| Q41495017 | Homology modeling and molecular dynamics simulation of N-myristoyltransferase from Plasmodium falciparum: an insight into novel antimalarial drug design |
| Q43208461 | Homology modeling and molecular dynamics simulations of HgiDII methyltransferase in complex with DNA and S-adenosyl-methionine: catalytic mechanism and interactions with DNA. |
| Q57594207 | Homology modeling and molecular dynamics simulations of MUC1-9/H-2Kb complex suggest novel binding interactions |
| Q46213243 | Homology modeling and molecular dynamics study on N-acetylneuraminate lyase |
| Q43487773 | Homology modeling and protein engineering of alkane monooxygenase in Burkholderia thailandensis MSMB121: in silico insights |
| Q50868092 | Homology modeling and structural comparison of leucine rich repeats of Toll like receptors 1-10 of ruminants. |
| Q42235600 | Homology modeling and virtual screening for antagonists of protease from yellow head virus. |
| Q43241599 | Homology modeling of Mycobacterium tuberculosis 2C-methyl-D-erythritol-4-phosphate cytidylyltransferase, the third enzyme in the MEP pathway for isoprenoid biosynthesis. |
| Q46113583 | Homology modeling of a novel epoxide hydrolase (EH) from Aspergillus niger SQ-6: structure-activity relationship in expoxides inhibiting EH activity |
| Q41621474 | Homology modeling of human alpha 1 beta 2 gamma 2 and house fly beta 3 GABA receptor channels and Surflex-docking of fipronil |
| Q54372358 | Homology modeling of the human 5-HT1A, 5-HT 2A, D1, and D2 receptors: model refinement with molecular dynamics simulations and docking evaluation. |
| Q84417497 | Homology modeling of the structure of acyl coA:isopenicillin N-acyltransferase (IAT) from Penicillium chrysogenum. IAT interaction studies with isopenicillin-N, combining molecular dynamics simulations and docking |
| Q74183227 | Homology modeling reveals the structural background of the striking difference in thermal stability between two related [NiFe]hydrogenases |
| Q35972120 | Homology modeling, docking, and molecular dynamics simulation of the receptor GALR2 and its interactions with galanin and a positive allosteric modulator |
| Q91142740 | Homology modeling, molecular docking, and dynamics of two α-methyl-D-mannoside-specific lectins from Arachis genus |
| Q44122747 | Homology modeling, molecular dynamic simulation and docking studies of cyclin dependent kinase 1. |
| Q39043434 | Homology modeling, molecular dynamic simulation, and docking based binding site analysis of human dopamine (D4) receptor. |
| Q39736119 | Homology modeling, molecular dynamics and QM/MM study of the regulatory protein PhoP from Corynebacterium pseudotuberculosis |
| Q87354694 | Homology modeling, molecular dynamics and atomic level interaction study of snake venom 5' nucleotidase |
| Q40329559 | Homology modeling, molecular dynamics, e-pharmacophore mapping and docking study of Chikungunya virus nsP2 protease |
| Q40614838 | Homology modeling, substrate docking, and molecular simulation studies of mycobacteriophage Che12 lysin A. |
| Q30373936 | Homology modelling of 3-oxoacyl-acyl carrier protein synthase II from Mycobacterium tuberculosis H37Rv and molecular docking for exploration of drugs. |
| Q43250797 | Homology modelling of a sensor histidine kinase from Aeromonas hydrophila |
| Q95661478 | Host-guest complexation studies of NO3, NO2, CO2, and N2 gas with the calix[4]arene molecule |
| Q87641690 | Host-guest complexes of calix[4]tubes--prediction of ion selectivity by quantum chemical calculations VI |
| Q87168956 | How Y357F, Y276F mutants affect the methylation activity of PRDM9: QM/MM MD and free energy simulations |
| Q89072822 | How a single 5-methylation of cytosine regulates the recognition of C/EBPβ transcription factor: a molecular dynamic simulation study |
| Q91956055 | How accurate is density functional theory in predicting spin density? An insight from the prediction of hyperfine coupling constants |
| Q47299688 | How accurate is the description of ligand-protein interactions by a hybrid QM/MM approach? |
| Q89416236 | How do halogen bonds (S-O⋯I, N-O⋯I and C-O⋯I) and halogen-halogen contacts (C-I⋯I-C, C-F⋯F-C) subsist in crystal structures? A quantum chemical insight |
| Q46130737 | How does modification of adenine by hydroxyl radical influence the stability and the nature of stacking interactions in adenine-cytosine complex? |
| Q53662693 | How does the increment of hetero-cyclic conjugated moieties affect electro-optical and charge transport properties of novel naphtha-difuran derivatives? A computational approach. |
| Q89161671 | How does the presence of an oxyradical influence the behavior of polyphenolic antioxidant? A case study on gallic acid |
| Q50737956 | How lithium atoms affect the first hyperpolarizability of BN edge-doped graphene. |
| Q85032183 | How many hydrogen-bonded α-turns are possible? |
| Q55878549 | How relevant are S=O and P=O Double Bonds for the Description of the Acid Molecules H2SO3, H2SO4, and H3PO4, respectively? |
| Q51860628 | How sophisticated should a scoring function be to ensure successful docking, scoring and virtual screening? |
| Q87494548 | How strong is the edge effect in the adsorption of anticancer drugs on a graphene cluster? |
| Q46423830 | How the extra methylene group affects the ligation properties of Glu vs. Asp and Gln vs. Asn amino acids: a DFT/PCM study |
| Q91182723 | How to design potent and selective DYRK1B inhibitors? Molecular modeling study |
| Q43132144 | How to predict diffusion of medium-sized molecules in polymer matrices. From atomistic to coarse grain simulations. |
| Q46439448 | How to simulate affinities for host-guest systems lacking binding mode information: application to the liquid chromatographic separation of hexabromocyclododecane stereoisomers. |
| Q91456173 | How water affects mercury-halogen interaction in the atmosphere |
| Q57889017 | How well does cholesteryl hemisuccinate mimic cholesterol in saturated phospholipid bilayers? |
| Q58860057 | How “drug-like” are naturally occurring anti-cancer compounds? |
| Q44059337 | Human betacellulin structure modeled from other members of EGF family |
| Q85776027 | Hybrid coarse-grained/atomistic model of "chitosan + carbon nanostructures" composites |
| Q80809106 | Hybrid density functional theory with a specific reaction parameter: hydrogen abstraction reaction of difluoromethane by the hydroxyl radical |
| Q51659707 | Hybridization-displaced charges for amino-acids: a new model using two point charges per atom along with bond-center charges. |
| Q51045228 | Hydration Gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics. |
| Q96957997 | Hydration and swelling: a theoretical investigation on the cooperativity effect of H-bonding interactions between p-hydroxy hydroxymethyl calix[4]/[5]arene and H2O by many-body interaction and density functional reactivity theory |
| Q50200621 | Hydration effect on proton transfer in melamine-cyanuric acid complex. |
| Q89207826 | Hydration of counterions interacting with DNA double helix: a molecular dynamics study |
| Q53609733 | Hydrogen abstraction mechanisms and reaction rates of toluene+NO3. |
| Q51476287 | Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study. |
| Q46864938 | Hydrogen bond coupling in sodium dihydrogen triacetate |
| Q53769206 | Hydrogen bonded and stacked geometries of the temozolomide dimer. |
| Q88164637 | Hydrogen bonding analysis of phosphoric acid-N,N-dimethylformamide mixtures |
| Q75828628 | Hydrogen bonding interactions in E- or Z-2-phenyl-3-( X'-pyridyl)propenoic acid ( X=2, 3 or 4) assemblies--a molecular modeling study |
| Q50449785 | Hydrogen bonding interactions in PN...HX complexes: DFT and ab initio studies of structure, properties and topology. |
| Q58070689 | Hydrogen bonding interactions in noradrenaline-DMSO complexes: DFT and QTAIM studies of structure, properties and topology |
| Q48291624 | Hydrogen bonds and other interactions as a response to protect doublet/octet electron structure. |
| Q46712923 | Hydrogen bonds determine the structures of the ternary heterocyclic complexes C₂H₄O···2HF, C₂H₅N···2HF and C₂H₄S···2HF: density functional theory and topological calculations |
| Q95834100 | Hydrogen bonds in anoplin peptides aid in identification of a structurally stable therapeutic drug scaffold |
| Q84966714 | Hydrogen bonds in galactopyranoside and glucopyranoside: a density functional theory study |
| Q35008265 | Hydrogen bridges of polycyclic aromatic systems with O-H···O bonds--a gas-phase vs. solid-state Car-Parrinello study. |
| Q45145158 | Hydrogen dissociation on diene-functionalized carbon nanotubes. |
| Q83978962 | Hydrogen sequential dissociative chemisorption on Ni n(n = 2~9,13) clusters: comparison with Pt and Pd |
| Q51522046 | Hydrogen storage in C3Ti complex using quantum chemical methods and molecular dynamics simulations. |
| Q46593035 | Hydrogen-bond effects on the electronic absorption spectrum and evaluation of nonlinear optical properties of an aminobenzodifuranone derivative that exhibits the largest positive solvatochromism. |
| Q85849067 | Hydrogen-bonded complexes between dimethyl sulfoxide and monoprotic acids: molecular properties and IR spectroscopy |
| Q48045682 | Hydrogen-bonding behavior of various conformations of the HNO3…(CH3OH)2 ternary system. |
| Q58070647 | Hydrogen-bonding interactions in adrenaline–water complexes: DFT and QTAIM studies of structures, properties, and topologies |
| Q42947307 | Hydrogen-mediated Stone-Wales isomerization of dicyclopenta[de,mn]anthracene. |
| Q46550030 | Hydrogenated superalkalis and their possible applications. |
| Q90895540 | Hydrogenation and hydration of carbon dioxide: a detailed characterization of the reaction mechanisms based on the reaction force and reaction electronic flux analyses |
| Q52565338 | Hydroxamic acid derivatives as histone deacetylase inhibitors: a DFT study of their tautomerism and metal affinities/selectivities. |
| Q46774106 | Hydroxy-1,2,5-oxadiazolyl moiety as bioisoster of the carboxy function. A computational study on gamma-aminobutyric acid (GABA) related compounds |
| Q51613043 | Hydroxyl group as a substituent with varying electronic properties: effect of strength of H-bonding on charge density changes in Ph-OH…F⁻ complexes. |
| Q86901234 | Hylleraas hydride binding energy: diatomic electron affinities |
| Q90951589 | Hylleraas' variational method with orthogonality restrictions |
| Q91886916 | Hyperconjugation enhances electrophilic addition to monocyclic monoterpenes: a Fukui function perspective |
| Q90951842 | Hyperpolarizability studies and Hirshfeld surface analysis of two heterocyclic chalcones |
| Q42641480 | Hypothetical in silico model of the early-stage intermediate in protein folding. |
| Q52595665 | Identification and characterization of intramolecular γ-halo interaction in d0 complexes: a theoretical approach. |
| Q81399185 | Identification and in silico analysis of a new group of double-histone fold-containing proteins |
| Q38617369 | Identification of a RON tyrosine kinase receptor binding peptide using phage display technique and computational modeling of its binding mode. |
| Q52368235 | Identification of a less toxic vinca alkaloid derivative for use as a chemotherapeutic agent, based on in silico structural insights and metabolic interactions with CYP3A4 and CYP3A5. |
| Q83769773 | Identification of diverse dipeptidyl peptidase IV inhibitors via structure-based virtual screening |
| Q84245806 | Identification of folding preferences of cleavage junctions of HIV-1 precursor proteins for regulation of cleavability |
| Q44324006 | Identification of hotspot regions of MurB oxidoreductase enzyme using homology modeling, molecular dynamics and molecular docking techniques |
| Q50469928 | Identification of lead BAY60-7550 analogues as potential inhibitors that utilize the hydrophobic groove in PDE2A: a molecular dynamics simulation study. |
| Q45775220 | Identification of ligand binding site on RXRγ using molecular docking and dynamics methods |
| Q51567258 | Identification of new potential Mycobacterium tuberculosis shikimate kinase inhibitors through molecular docking simulations. |
| Q56355646 | Identification of new promising Plasmodium falciparum superoxide dismutase allosteric inhibitors through hierarchical pharmacophore-based virtual screening and molecular dynamics |
| Q39635487 | Identification of novel 5-hydroxy-1H-indole-3-carboxylates with anti-HBV activities based on 3D QSAR studies |
| Q83979002 | Identification of novel, less toxic PTP-LAR inhibitors using in silico strategies: pharmacophore modeling, SADMET-based virtual screening and docking |
| Q42717295 | Identification of old drugs as potential inhibitors of HIV-1 integrase - human LEDGF/p75 interaction via molecular docking |
| Q90964866 | Identification of potent L,D-transpeptidase 5 inhibitors for Mycobacterium tuberculosis as potential anti-TB leads: virtual screening and molecular dynamics simulations |
| Q92828148 | Identification of potential Zika virus NS2B-NS3 protease inhibitors via docking, molecular dynamics and consensus scoring-based virtual screening |
| Q100695593 | Identification of promising molecules against MurD ligase from Acinetobacter baumannii: insights from comparative protein modelling, virtual screening, molecular dynamics simulations and MM/PBSA analysis |
| Q102054359 | Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA |
| Q91216075 | Identification of small molecule inhibitors of ALK2: a virtual screening, density functional theory, and molecular dynamics simulations study |
| Q50212769 | Identifying efficient blue-phosphorescent polymer light-emitting diode host materials based on carbazole derivatives with C/Si-centered substituents using density functional theory. |
| Q89490144 | If you do not try, you will never know! : Foreword for the Tim Clark 70th Birthday Festschrift |
| Q97636973 | Immobilization of UiO-67 with photochromic spiropyrans: a quantum chemical study |
| Q88591660 | Immunogenic decapeptide in melanoma immunotherapy |
| Q52000001 | Impact of descriptor vector scaling on the classification of drugs and nondrugs with artificial neural networks. |
| Q87732929 | Impact sensitivity and crystal lattice compressibility/free space |
| Q86184717 | Impact sensitivity and the maximum heat of detonation |
| Q43027081 | Impacts of the charged residues mutation S48E/N62H on the thermostability and unfolding behavior of cold shock protein: insights from molecular dynamics simulation with Gō model |
| Q104789436 | Implementation of biomolecular logic gate using DNA and electrically doped GaAs nano-pore: a first principle paradigm |
| Q92104747 | Implementation of magnetic field force in molecular dynamics algorithm: NAMD source code version 2.12 |
| Q35132447 | Implementing electrostatic polarization cannot fill the gap between experimental and theoretical measurements for the ultrafast fluorescence decay of myoglobin. |
| Q90019860 | Importance of amino acids Leu135 and Tyr236 for the interaction between EhCFIm25 and RNA: a molecular dynamics simulation study |
| Q43549364 | Importance of oligomerisation on Pseudomonas aeruginosaLectin-II binding affinity. In silico and in vitro mutagenesis |
| Q91118293 | Improved GAFF2 parameters for fluorinated alkanes and mixed hydro- and fluorocarbons |
| Q81287662 | Improved electrostatic properties using combined Mulliken and hybridization-displaced charges for radicals |
| Q30365197 | Improved hybrid optimization algorithm for 3D protein structure prediction. |
| Q57022268 | Improvement in hydrogen binding ability of closo-dicarboranes via functionalization and designing of extended frameworks |
| Q43607887 | Improvement of comparative modeling by the application of conserved motifs amongst distantly related proteins as additional restraints |
| Q53219785 | Improvement of photovoltaic performance by substituent effect of donor and acceptor structure of TPA-based dye-sensitized solar cells. |
| Q35997437 | Improvements in GROMACS plugin for PyMOL including implicit solvent simulations and displaying results of PCA analysis |
| Q56993793 | Improving Protein Structure Prediction by New Strategies: Experimental Insights and the Genetic Algorithm |
| Q30383970 | Improving performance of docking-based virtual screening by structural filtration. |
| Q50783696 | Improving protein-ligand docking with flexible interfacial water molecules using SWRosettaLigand. |
| Q84356624 | Improving the desolvation penalty in empirical protein pKa modeling |
| Q50227826 | Improving the hydrogen storage properties of metal-organic framework by functionalization. |
| Q40117005 | Improving the iterative Linear Interaction Energy approach using automated recognition of configurational transitions |
| Q102370071 | Improving the optical properties of [5] circulene with different electron donors and acceptor substitutions (push-pull system) |
| Q92078737 | Improving the theoretical description of charge transport in organic crystals |
| Q48064603 | In Silico sequence analysis and molecular modeling of the three-dimensional structure of DAHP synthase from Pseudomonas fragi |
| Q45733524 | In pursuit of negative Fukui functions: examples where the highest occupied molecular orbital fails to dominate the chemical reactivity |
| Q51107949 | In pursuit of negative Fukui functions: molecules with very small band gaps. |
| Q45933143 | In silico QSAR studies of anilinoquinolines as EGFR inhibitors. |
| Q50273643 | In silico analysis of Pycnoporus cinnabarinus laccase active site with toxic industrial dyes. |
| Q87360302 | In silico analysis on structure and DNA binding mode of AtNAC1, a NAC transcription factor from Arabidopsis thaliana |
| Q84252582 | In silico and in vivo evaluation of flavonoid extracts on CYP2D6-mediated herb-drug interaction |
| Q54311527 | In silico and in vivo studies of an Arabidopsis thaliana gene, ACR2, putatively involved in arsenic accumulation in plants. |
| Q46970374 | In silico and in vivo studies of molecular structures and mechanisms of AtPCS1 protein involved in binding arsenite and/or cadmium in plant cells. |
| Q46120022 | In silico approach to cisplatin toxicity. Quantum chemical studies on platinum(II)-cysteine systems |
| Q58556990 | In silico assessment of new progesterone receptor inhibitors using molecular dynamics: a new insight into breast cancer treatment |
| Q43152119 | In silico binding characteristics between human histamine H1 receptor and antagonists |
| Q52605665 | In silico characterization of a cyanobacterial plant-type isoaspartyl aminopeptidase/asparaginase. |
| Q44273507 | In silico characterization of a novel β-1,3-glucanase gene from Bacillus amyloliquefaciens--a bacterial endophyte of Hevea brasiliensis antagonistic to Phytophthora meadii |
| Q91201192 | In silico characterization of residues essential for substrate binding of human cystine transporter, xCT |
| Q91977732 | In silico design of peptides as potential ligands to resistin |
| Q51397985 | In silico development, validation and comparison of predictive QSAR models for lipid peroxidation inhibitory activity of cinnamic acid and caffeic acid derivatives using multiple chemometric and cheminformatics tools. |
| Q39411393 | In silico discrimination of nsSNPs in hTERT gene by means of local DNA sequence context and regularity |
| Q88646396 | In silico docking and molecular dynamics simulation of 3-dehydroquinate synthase (DHQS) from Mycobacterium tuberculosis |
| Q44653112 | In silico evaluation of TERT inhibition by anticancer drugs |
| Q92884578 | In silico evaluation of condensed and hydrolysable tannins as inhibitors of pancreatic α-amylase |
| Q42645284 | In silico identification and characterization of 1-aminocyclopropane-1-carboxylate deaminase from Phytophthora sojae. |
| Q88993117 | In silico identification of AChE and PARP-1 dual-targeted inhibitors of Alzheimer's disease |
| Q56343057 | In silico identification of inhibitors against Plasmodium falciparum histone deacetylase 1 (PfHDAC-1) |
| Q95843301 | In silico identification of new inhibitors for βeta-2-glycoprotein I as a major antigen in antiphospholipid antibody syndrome |
| Q39022580 | In silico identification of novel kinase inhibitors by targeting B-Raf(v660e) from natural products database |
| Q49949802 | In silico identification of small molecules as novel LXR agonists for the treatment of cardiovascular disease and cancer. |
| Q33832474 | In silico identification of viper phospholipaseA2 inhibitors: validation by in vitro, in vivo studies |
| Q47630364 | In silico identification, structural characterization, and phylogenetic analysis of MdesDEF-2: a novel defensin from the Hessian fly, Mayetiola destructor |
| Q83610464 | In silico investigation of interactions between human cannabinoid receptor-1 and its antagonists |
| Q48674586 | In silico investigations of possible routes of assembly of ORF 3a from SARS-CoV. |
| Q92884633 | In silico investigations on the binding efficacy and allosteric mechanism of six different natural product compounds towards PTP1B inhibition through docking and molecular dynamics simulations |
| Q40772274 | In silico ligand binding studies of cyanogenic β-glucosidase, dhurrinase-2 from Sorghum bicolor. |
| Q43142194 | In silico point mutation and evolutionary trace analysis applied to nicotinic acetylcholine receptors in deciphering ligand-binding surfaces |
| Q92484860 | In silico prediction of a new lead compound targeting enolase of trypanosomatids through structure-based virtual screening and molecular dynamic studies |
| Q84785570 | In silico quest for putative drug targets in Helicobacter pylori HPAG1: molecular modeling of candidate enzymes from lipopolysaccharide biosynthesis pathway |
| Q83387666 | In silico screening for antibiotic escort molecules to overcome efflux |
| Q98383228 | In silico screening of GABA aminotransferase inhibitors from the constituents of Valeriana officinalis by molecular docking and molecular dynamics simulation study |
| Q41888978 | In silico screening of dicarboxylic acids for cocrystallization with phenylpiperazine derivatives based on both cocrystallization propensity and solubility advantage |
| Q54578263 | In silico screening of epidermal growth factor receptor (EGFR) in the tyrosine kinase domain through a medicinal plant compound database. |
| Q100440507 | In silico strategy for detailing the binding modes of a novel family of peptides proven as ghrelin receptor agonists |
| Q54486640 | In silico structural and functional analysis of the human TOPK protein by structure modeling and molecular dynamics studies. |
| Q39180209 | In silico structural characterization of protein targets for drug development against Trypanosoma cruzi |
| Q112584035 | In silico structural elucidation of the rabies RNA-dependent RNA polymerase (RdRp) toward the identification of potential rabies virus inhibitors |
| Q51546451 | In silico studies of the interaction between BRN2 protein and MORE DNA. |
| Q99352434 | In silico studies on the interaction of phage displayed biorecognition element (TFQAFDLSPFPS) with the structural protein VP28 of white spot syndrome virus |
| Q88541308 | In silico study of amphiphilic nanotubes based on cyclic peptides in polar and non-polar solvent |
| Q52353387 | In silico study of carvone derivatives as potential neuraminidase inhibitors. |
| Q83181035 | In silico study of the inhibition of DNA polymerase by a novel catalpol derivative |
| Q57239753 | In silico study on the substrate binding manner in human myo-inositol monophosphatase 2 |
| Q50218959 | In vitro and in silico characterization of angiogenic inhibitors from Sophora interrupta. |
| Q48258202 | In vitro inhibitory profile of NDGA against AChE and its in silico structural modifications based on ADME profile |
| Q88574984 | In-silico analysis of substituent effect on the static first order hyperpolarizability of electron donating mono substituted Chalcone derivatives |
| Q46745149 | In-silico analysis of the structure and binding site features of an α-expansin protein from mountain papaya fruit (VpEXPA2), through molecular modeling, docking, and dynamics simulation studies |
| Q38971824 | In-silico homology modeling of three isoforms of insect defensins from the dengue vector mosquito, Aedes aegypti (Linn., 1762). |
| Q83310118 | In-silico modeling of a novel OXA-51 from β-lactam-resistant Acinetobacter baumannii and its interaction with various antibiotics |
| Q40748005 | In-silico modeling studies of G-quadruplex with soy isoflavones having anticancerous activity |
| Q52645656 | In-silico screening of cancer associated mutation on PLK1 protein and its structural consequences. |
| Q82887275 | In-silico screening of new potential Bcl-2/Bcl-xl inhibitors as apoptosis modulators |
| Q41914464 | In-silico studies on DegP protein of Plasmodium falciparum in search of anti-malarials |
| Q43814236 | Incomplete mixing versus clathrate-like structures: a molecular view on hydrophobicity in methanol-water mixtures |
| Q40795430 | Incorporating excluded solvent volume and physical dipoles for computing solvation free energy |
| Q90729600 | Indices to evaluate the reliability of coarse-grained representations of mixed inter/intramolecular vibrations |
| Q47630561 | Indigo adsorption on a silicate surface: a theoretical density functional study |
| Q112566672 | Indole alkaloids as potential candidates against COVID-19: an in silico study |
| Q47764878 | Induced chirality in fisetin upon binding to serum albumin: experimental circular dichroism and TDDFT calculations. |
| Q45747297 | Induced fit docking, pharmacophore modeling, and molecular dynamic simulations on thiazolidinedione derivatives to explore key interactions with Tyr48 in polyol pathway |
| Q88171302 | Industrial applications of in silico ADMET |
| Q49993723 | Infinite dilution activity coefficient from SMD calculations: accuracy and performance for predicting liquid-liquid equilibria. |
| Q50635647 | Influence of 1,2-alkanediols on the structure of their intercalates with strontium phenylphosphonate solved by molecular simulation and experimental methods. |
| Q86489908 | Influence of C-terminal tail deletion on structure and stability of hyperthermophile Sulfolobus tokodaii RNase HI |
| Q52959627 | Influence of GHz electric fields on the mechanical properties of a microtubule. |
| Q30378985 | Influence of NH-Sgamma bonding interactions on the structure and dynamics of metallothioneins. |
| Q98303980 | Influence of alkali substituents on the strength, properties, and nature of tetrel bond between TH3F and pyridine |
| Q49904551 | Influence of defect locations and nitrogen doping configurations on the mechanical properties of armchair graphene nanoribbons. |
| Q46874322 | Influence of different free radicals on scavenging potency of gallic acid |
| Q83306051 | Influence of different transition metals in phthalocyanines on their interaction energies with volatile organic compounds: an experimental and computational study |
| Q91343182 | Influence of dislocations, twins, and stacking faults on the fracture behavior of nanocrystalline Ni nanowire under constant bending load: a molecular dynamics study |
| Q85648572 | Influence of doped nitrogen and vacancy defects on the thermal conductivity of graphene nanoribbons |
| Q91022069 | Influence of electric fields on the efficiency of multilayer graphene membrane |
| Q49722782 | Influence of hydrogen bonds on edge-to-face interactions between pyridine molecules. |
| Q51774513 | Influence of microhydration on the structures and proton-induced charge transfer in RNA intermediates. |
| Q91796165 | Influence of nanotube section on carboplatin confinement |
| Q84986362 | Influence of point defects on the electronic properties of boron nitride nanosheets |
| Q92709920 | Influence of polyethylene cross-linked functionalization on the interfacial properties of carbon nanotube-reinforced polymer nanocomposites: a molecular dynamics study |
| Q45250686 | Influence of quantum dots on the aromaticity of thiosalicylic acid |
| Q56084949 | Influence of stereochemistry on proton transfer in protonated tripeptide models |
| Q39608836 | Influence of the chelator structures on the stability of Re and Tc tricarbonyl complexes with iminodiacetic acid tridentate ligands: a computational study. |
| Q86048859 | Influence of the monoclinic and tetragonal zirconia phases on the water gas shift reaction. A theoretical study |
| Q53620733 | Influence of the nature of hydrogen halides and metal cations on the interaction types between borazine and hydrogen halides. |
| Q97907249 | Influence of the second layer on geometry and spectral properties of doped two-dimensional hexagonal boron nitride |
| Q95461475 | Influence of transition metals on halogen-bonded complexes of MCCBr∙∙∙NCH and HCCBr∙∙∙NCM' (M, M' = Cu, Ag, and Au) |
| Q91680896 | Influence of various setting angles on vibration behavior of rotating graphene sheet: continuum modeling and molecular dynamics simulation |
| Q96307058 | Influence on the reactivity properties of the substitution by different halogens on the conjugated backbone of the 1,3,5-triaryl-2-pyrazoline skeleton in relation to the increasing alkyloxy chain length: a conceptual density functional theory study |
| Q91523987 | Influences of pressure on structural and electronic properties of four types of HMX |
| Q64960846 | Information equilibria, subsystem entanglement, and dynamics of the overall entropic descriptors of molecular electronic structure. |
| Q46621291 | Infrared and Raman spectra and vibrational analyses calculated with Moeller-Plesset perturbation theory of second order of nitrosoethylene and its chloro-derivatives |
| Q82270798 | Infrared and electronic absorption spectra of n-butyronitrile and its ions using Møller Plesset method |
| Q50441627 | Infrared signature of micro-hydration in the organophosphate Sarin: an ab initio study. |
| Q101123320 | Infrared spectra of PEHA molecule and its resistance to oxidation in water and methanol media at 298.15 K: solvent cluster size dependency |
| Q38670935 | Inhibition mechanism of CDK-2 and GSK-3β by a sulfamoylphenyl derivative of indoline-a molecular dynamics study |
| Q92010027 | Inhibitory mechanism of 17β-aminoestrogens in the formation of Aβ aggregates |
| Q50527661 | Initial reactions of methyl-nitramine confined inside armchair (5,5) single-walled carbon nanotube. |
| Q39128088 | Injection, transport, absorption and phosphorescence properties of a series of platinum (II) complexes with N-heterocyclic carbenes: a DFT and time-dependent DFT study. |
| Q48049439 | Inorganic benzenes as the noncovalent interaction donor: a study of the π-hole interactions. |
| Q38305425 | Insight into HIV-1 reverse transcriptase-aptamer interaction from molecular dynamics simulations |
| Q53771347 | Insight into drug resistance mechanisms and discovery of potential inhibitors against wild-type and L1196M mutant ALK from FDA-approved drugs. |
| Q51075084 | Insight into electrostatic initiation of nitramine explosives. |
| Q88886993 | Insight into hydrogen bonds and characterization of interlayer spacing of hydrated graphene oxide |
| Q33452082 | Insight into ligand selectivity in HCV NS5B polymerase: molecular dynamics simulations, free energy decomposition and docking |
| Q98197201 | Insight into natural inhibitors and bridging docking to dynamic simulation against sugar Isomerase (SIS) domain protein |
| Q54676819 | Insight into residues involved in the structure and function of the breast cancer associated protein human gamma synuclein. |
| Q51345771 | Insight into shock-induced chemical reaction from the perspective of ring strain and rotation of chemical bonds. |
| Q46206642 | Insight into substituent effects in Cal-B catalyzed transesterification by combining experimental and theoretical approaches |
| Q44196535 | Insight into the 3D structure of ADP-glucose pyrophosphorylase from rice (Oryza sativa L.). |
| Q84382158 | Insight into the binding interactions of CYP450 aromatase inhibitors with their target enzyme: a combined molecular docking and molecular dynamics study |
| Q51054925 | Insight into the binding model of new antagonists of kappa receptor using docking and molecular dynamics simulation. |
| Q46058136 | Insight into the dynamic interaction between different flavonoids and bovine serum albumin using molecular dynamics simulations and free energy calculations |
| Q58545726 | Insight into the gas phase dissociation of CFCHI and its reactions with H and OH by first principles |
| Q58362936 | Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride |
| Q87984385 | Insight into the interaction mechanism of human SGLT2 with its inhibitors: 3D-QSAR studies, homology modeling, and molecular docking and molecular dynamics simulations |
| Q43260326 | Insight into the interaction sites between fatty acid binding proteins and their ligands |
| Q52983038 | Insight into the kinetics and thermodynamics of the hydride transfer reactions between quinones and lumiflavin: a density functional theory study. |
| Q84396519 | Insight into the lithium/hydrogen bonding in (CH2)2X...LiY/HY (X: C=CH2, O, S; Y=F, Cl, Br) complexes |
| Q47619234 | Insight into the molecular mechanism about lowered dihydrofolate binding affinity to dihydrofolate reductase-like 1 (DHFRL1). |
| Q52559972 | Insight into the molecular mechanism of the sulfur oxidation process by reverse sulfite reductase (rSiR) from sulfur oxidizer Allochromatium vinosum. |
| Q83404685 | Insight into the nature of the interactions of furan and thiophene with hydrogen halides and lithium halides: ab initio and QTAIM studies |
| Q37675654 | Insight into the orientational versatility of steroid substrates-a docking and molecular dynamics study of a steroid receptor and steroid monooxygenase. |
| Q59757976 | Insight into the reaction mechanism of cis,cis-muconate lactonizing enzymes: a DFT QM/MM study |
| Q42268957 | Insight into the structural stability of wild type and mutants of the tobacco etch virus protease with molecular dynamics simulations |
| Q53296357 | Insight into the substitution reactions of silylenoid H2SiLiF with GeH3X (X = F, Cl, Br): a theoretical study. |
| Q88572318 | Insight into π-hole interactions containing the inorganic heterocyclic compounds S2N2/SN2P2 |
| Q45130520 | Insight on the interaction of polychlorobiphenyl with nucleic acid-base |
| Q45998333 | Insights derived from molecular dynamics simulation into the molecular motions of serine protease proteinase K. |
| Q36590450 | Insights from comprehensive multiple receptor docking to HDAC8. |
| Q84078786 | Insights from ligand and structure based methods in virtual screening of selective Ni-peptide deformylase inhibitors |
| Q38943054 | Insights from molecular modeling into the selective inhibition of cathepsin S by its inhibitor |
| Q87307157 | Insights from quantum chemistry into piperazine-based ionic liquids and their behavior with regard to CO₂ |
| Q91959586 | Insights into DNA polymerase δ's mechanism for accurate DNA replication |
| Q84543007 | Insights into ET(A) subtype selectivity of benzodiazepine endothelin receptor antagonists by 3D-QSAR approaches |
| Q42689269 | Insights into amprenavir resistance in E35D HIV-1 protease mutation from molecular dynamics and binding free-energy calculations. |
| Q91533010 | Insights into an alternative benzofuran binding mode and novel scaffolds of polyketide synthase 13 inhibitors |
| Q54308890 | Insights into binding modes of 5-HT2c receptor antagonists with ligand-based and receptor-based methods. |
| Q51921245 | Insights into catalytic activity of industrial enzyme Co-nitrile hydratase. Docking studies of nitriles and amides. |
| Q39960733 | Insights into drug resistance of mutations D30N and I50V to HIV-1 protease inhibitor TMC-114: free energy calculation and molecular dynamic simulation |
| Q92915836 | Insights into pathological mutations in insulin-like growth factor I through in silico screening and molecular dynamics simulation |
| Q35129792 | Insights into scFv:drug binding using the molecular dynamics simulation and free energy calculation. |
| Q92575897 | Insights into structural and inhibitory mechanisms of low pH-induced conformational change of influenza HA2 protein: a computational approach |
| Q44346651 | Insights into subtype selectivity of opioid agonists by ligand-based and structure-based methods |
| Q91201175 | Insights into the activation process of CO2 through Dihydrogenation reaction |
| Q46084740 | Insights into the functional role of protonation states in the HIV-1 protease-BEA369 complex: molecular dynamics simulations and free energy calculations |
| Q51743545 | Insights into the high fidelity of a DNA polymerase I mutant. |
| Q87345890 | Insights into the influence of 5-HT2c aminoacidic variants with the inhibitory action of serotonin inverse agonists and antagonists |
| Q92139337 | Insights into the mechanism(s) of digestion of crystalline cellulose by plant class C GH9 endoglucanases |
| Q37257488 | Insights into the mechanisms of the selectivity filter of Escherichia coli aquaporin Z. |
| Q84264875 | Insights into the permeability of drugs and drug-like molecules from MI-QSAR and HQSAR studies |
| Q48056027 | Insights into the self-assembly steps of cyanuric acid toward rosette motifs: a DFT study. |
| Q46481883 | Insights into the spontaneity of hydrogen bond formation between formic acid and phthalimide derivatives |
| Q86255710 | Insights into the strength and nature of carbene···halogen bond interactions: a theoretical perspective |
| Q57990988 | Insights into the structural determinants for selective inhibition of nitric oxide synthase isoforms |
| Q55412098 | Insights into the structural dynamics of the bacteriophage T7 DNA polymerase and its complexes. |
| Q48237854 | Insights into the structural function of the complex of HIV-1 protease with TMC-126: molecular dynamics simulations and free-energy calculations |
| Q46238911 | Insights into the unfolding pathway and identification of thermally sensitive regions of phytase from Aspergillus niger by molecular dynamics simulations |
| Q41814496 | Instability of 2,2-di(pyridin-2-yl)acetic acid. Tautomerization versus decarboxylation |
| Q51572466 | Instability of C₆₀ fullerene interacting with lipid bilayer. |
| Q88013425 | Insulin adsorption on functionalized silica surfaces: an accelerated molecular dynamics study |
| Q33696040 | Integrating computational and mixture-based screening of combinatorial libraries. |
| Q39627560 | Integrating molecular docking, DFT and CoMFA/CoMSIA approaches for a series of naphthoquinone fused cyclic α-aminophosphonates that act as novel topoisomerase II inhibitors |
| Q33832481 | Integrative computational protocol for the discovery of inhibitors of the Helicobacter pylori nickel response regulator (NikR). |
| Q34323614 | Intensity enhancement in the molecular ionization and dissociation dynamics in the presence of noise |
| Q83215291 | Inter- versus intra-molecular cyclization of tripeptides containing tetrahydrofuran amino acids: a density functional theory study on kinetic control |
| Q90042474 | Interaction and selectivity of 14-crown-4 derivatives with Li+, Na+, and Mg2+ metal ions |
| Q84139951 | Interaction between alkaline earth cations and oxo ligands: a DFT study of the affinity of Mg2+ for carbonyl ligands |
| Q84135526 | Interaction between alkaline earth cations and oxo-ligands. DFT study of the affinity of the Ca2+ cation for carbonyl ligands |
| Q33455022 | Interaction between an icosahedron Li(13) cluster and a graphene layer doped with a hydrogen atom |
| Q53405654 | Interaction between phosphomolybdic anion and imidazolium cation in polyoxometalates-based ionic liquids: a quantum mechanics study. |
| Q39514612 | Interaction between shrimp and white spot syndrome virus through PmRab7-VP28 complex: an insight using simulation and docking studies |
| Q51920661 | Interaction energies in non-covalently bound intermolecular complexes derived using the subsystem formulation of density functional theory. |
| Q96825687 | Interaction investigation of single and multiple carbon monoxide molecules with Fe-, Ru-, and Os-doped single-walled carbon nanotubes by DFT study: applications to gas adsorption and detection nanomaterials |
| Q93039638 | Interaction of H2O with (CuS)n, (Cu2S)n, and (ZnS)n small clusters (n = 1-4, 6): relation to the aggregation characteristics of metal sulfides at aqueous solutions |
| Q87121186 | Interaction of OH- with xylan and its hydrated complexes: structures and molecular dynamics study using elongation method |
| Q53583041 | Interaction of YD2 and TiO₂ in dye-sensitized solar cells (DSSCs): a density functional theory study. |
| Q87332066 | Interaction of a Ni(II) tetraazaannulene complex with elongated fullerenes as simple models for carbon nanotubes |
| Q33468663 | Interaction of a Ti-doped semi-fullerene (TiC30) with molecules of CO and CO2. |
| Q62266737 | Interaction of copper organometallic precursors with barrier layers of Ti, Ta and W and their nitrides: a first-principles molecular dynamics study |
| Q44600914 | Interaction of dihydrofolate reductase and aminoglycoside adenyltransferase enzyme from Klebsiella pneumoniae multidrug resistant strain DF12SA with clindamycin: a molecular modelling and docking study |
| Q87866302 | Interaction of drugs amlodipine and paroxetine with the metabolizing enzyme CYP2B4: a molecular dynamics simulation study |
| Q46609010 | Interaction of ions with the luminal sides of wild-type and mutated skeletal muscle ryanodine receptors |
| Q44107854 | Interaction of organic solvents with protein structures at protein-solvent interface |
| Q50928040 | Interaction of the interleukin 8 protein with a sodium dodecyl sulfate micelle: A computer simulation study. |
| Q83769770 | Interaction of wild type, G68R and L125M isoforms of the arylamine-N-acetyltransferase from Mycobacterium tuberculosis with isoniazid: a computational study on a new possible mechanism of resistance |
| Q87908375 | Interaction of β-cyclodextrin as catalyst with acetophenone in asymmetric reaction: a theoretical survey |
| Q91255002 | Interaction-induced electric (hyper)polarizability in the dihydrogen-neon pair: basis set and electron correlation effects |
| Q51571705 | Interactions between Al₁₂X (X = Al, C, N and P) nanoparticles and DNA nucleobases/base pairs: implications for nanotoxicity. |
| Q82907048 | Interactions between alkaline earth cations and oxo ligands. DFT study of the affinity of the Mg²+ cation for phosphoryl ligands |
| Q48049520 | Interactions between poly-(phthalazinone ether sulfone ketone) (PPESK) and TNT or TATB in polymer bonded explosives: a molecular dynamic simulation study. |
| Q46647240 | Interactions in pseudorotoxanes based on crown ether-secondary ammonium motifs. A theoretical study |
| Q51556178 | Interactions of acylated methylglucoside derivatives with CO2: simulation and calculations. |
| Q38978668 | Interactions of amino acids with aluminum octacarboxyphthalocyanine hydroxide. Experimental and DFT studies |
| Q50981657 | Interactions of calcium with the external surfaces of fullerenes and endofullerenes doped with radioactive sodium iodide. |
| Q57047329 | Interactions of cantharidin-like inhibitors with human protein phosphatase-5 in a Mg system: molecular dynamics and quantum calculations |
| Q44786588 | Interactions of hydrogen molecules with complexes of lithium cation and aromatic nitrogen-containing heterocyclic anions |
| Q46543912 | Interactions of selected indole derivatives with phospholipase A₂: in silico and in vitro analysis |
| Q52612278 | Interactions of uranyl ion with cytochrome b₅ and its His39Ser variant as revealed by molecular simulation in combination with experimental methods. |
| Q57755573 | Interdomain communication in the endonuclease/motor subunit of type I restriction-modification enzyme EcoR124I |
| Q53257881 | Interfacial adhesion between functionalized polyethylene surface and graphene via molecular dynamic simulation. |
| Q114228700 | Interfacial interaction–driven rheological properties of quartz nanofluids from molecular dynamics simulations and density functional theory calculations |
| Q40098571 | Interference of H-bonding and substituent effects in nitro- and hydroxy-substituted salicylaldehydes. |
| Q41255289 | Intermediate electrostatic field for the elongation method. |
| Q96023353 | Intermolecular hydrogen bond interactions in the thiourea/water complexes (Thio-(H2O)n) (n = 1, …, 5): X-ray, DFT, NBO, AIM, and RDG analyses |
| Q53404960 | Intermolecular interaction as a direct measure of water solubility advantage of meloxicam cocrystalized with carboxylic acids. |
| Q84078781 | Intermolecular interactions between gold clusters and selected amino acids cysteine and glycine: a DFT study |
| Q42641420 | International conference: Modeling & Design of Molecular Materials--MDMM 2012 (September 10-14, 2012, Wrocław, Poland). |
| Q42906696 | International conference: Modeling and Design of Molecular Materials--MDMM 2010 (4-8 July 2010, Wrocław, Poland). |
| Q81478859 | International workshop on "Modeling Interaction in Biomolecules III", held in Prague September 8th-13th, 2007 |
| Q85042529 | International workshop on "Modeling interaction in biomolecules IV", held in Hrubá Skála, 14-19 September 2009 |
| Q85335614 | Interplay between halogen and chalcogen bonding in the XCl∙∙∙OCS∙∙∙NH₃ (X = F, OH, NC, CN, and FCC) complex |
| Q85326297 | Interplay between halogen bonds and hydrogen bonds in OH/SH···HOX···HY (X = Cl, Br; Y = F, Cl, Br) complexes |
| Q49154084 | Interpretation of the mechanism of acetylcholinesterase inhibition ability by organophosphorus compounds through a new conformational descriptor. an experimental and theoretical study. |
| Q91200162 | Interstitial sodium and lithium doping effects on the electronic and mechanical properties of silicon nanowires: a DFT study |
| Q92139295 | Intramolecular hydrogen bonding, π-π stacking interactions, and substituent effects of 8-hydroxyquinoline derivative supermolecular structures: a theoretical study |
| Q53185411 | Intramolecular versus intermolecular hydrogen bonds in a novel conjugated dimethylamino-benzylidene-amino-2-naphthoic acid Schiff base. |
| Q57186635 | Intrinsic atomic-level forces in polymer networks exhibiting non-gaussian effects: relationship with the limited chain extensibility |
| Q48263205 | Intrinsic structural variability in GNRA-like tetraloops: insight from molecular dynamics simulation |
| Q84744757 | Introducing NOB-NOBs: nitrogen-oxygen-boron cycles with potential high-energy properties |
| Q48353231 | Introducing a new bond reactivity index: Philicities for natural bond orbitals. |
| Q60633617 | Introducing “UCA-FUKUI” software: reactivity-index calculations |
| Q97088267 | Inverse in silico-in vitro fishing of unexpected paroxetine kinase targets from tumor druggable kinome |
| Q96957113 | Investigating greenhouse gas adsorption in MOFs SIFSIX-2-Cu, SIFSIX-2-Cu-i, and SIFSIX-3-Cu through computational studies |
| Q43098850 | Investigating reaction pathways in rare events simulations of antibiotics diffusion through protein channels |
| Q40490179 | Investigating the effects of point mutations on the affinity between the cyanobacterial lectin microvirin and high mannose-type glycans present on the HIV envelope glycoprotein |
| Q91644134 | Investigating the effects of vacancies on self-diffusion in silicon clusters using classical molecular dynamics |
| Q84986271 | Investigating the electronic properties of silicon nanosheets by first-principles calculations |
| Q49723133 | Investigating the influence of electrode Miller indices alteration on electronic transport in thiophene-based molecular junctions. |
| Q51570092 | Investigating the mechanism of the selective hydrogenation reaction of cinnamaldehyde catalyzed by Ptn clusters. |
| Q56344944 | Investigating the structural properties of the active conformation BTL2 of a lipase from Geobacillus thermocatenulatus in toluene using molecular dynamic simulations and engineering BTL2 via in-silico mutation |
| Q51257526 | Investigating the substrate binding mechanism of sulfotransferase 2A1 based on substrate tunnel analysis: a molecular dynamics simulation study. |
| Q86213647 | Investigation by MD simulation of the key residues related to substrate-binding and heme-release in human ferrochelatase |
| Q85639137 | Investigation into the metallophilic interaction in coinage-metal halides: an ab initio study of CMX (CM = Cu and Ag, X = F - I) |
| Q92160711 | Investigation of 3D pharmacophore of N-benzyl benzamide molecules of melanogenesis inhibitors using a new descriptor Klopman index: uncertainties in model |
| Q104751059 | Investigation of Alpinia calcarata constituent interactions with molecular targets of rheumatoid arthritis: docking, molecular dynamics, and network approach |
| Q84465573 | Investigation of H-bonding and halogen-bonding effects in dichloroacetic acid: DFT calculations of NQR parameters and QTAIM analysis |
| Q38955119 | Investigation of differences in the binding affinities of two analogous ligands for untagged and tagged p38 kinase using thermodynamic integration MD simulation |
| Q92947014 | Investigation of electronic, magnetic, elastic, mechanical, thermodynamic, and thermoelectronic properties of Mn2PtV Heusler alloy: ab initio study |
| Q89898221 | Investigation of graphene-based nanomaterial as nanocarrier for adsorption of paclitaxel anticancer drug: a molecular dynamics simulation study |
| Q98391047 | Investigation of nanoparticle-polymer interaction in bio-based nanosilica-filled PLA/NR nanocomposites: molecular dynamics simulation |
| Q53144470 | Investigation of naphthofuran moiety as potential dual inhibitor against BACE-1 and GSK-3β: molecular dynamics simulations, binding energy, and network analysis to identify first-in-class dual inhibitors against Alzheimer's disease. |
| Q91641924 | Investigation of net unidirectional ring shuttling in a chemically fueled [2]catenane |
| Q46930281 | Investigation of plausible mechanistic pathways in hydrogenation of η⁵-(C₅H₅)₂Ta(H)=CH₂: an analysis using DFT and AIM techniques. |
| Q93002014 | Investigation of reorganization of a nanocrystalline grain boundary network during biaxial creep deformation of nanocrystalline Ni using molecular dynamics simulation |
| Q88499053 | Investigation of rubidium(I) ion solvation in liquid ammonia using QMCF-MD simulation and NBO analysis of first solvation shell structure |
| Q47616521 | Investigation of the 'double cross' splitting mechanism of single-crystal diamond under nanoindentation via molecular dynamics simulation. |
| Q84032393 | Investigation of the acylation mechanism of class C beta-lactamase: pKa calculation, molecular dynamics simulation and quantum mechanical calculation |
| Q48101850 | Investigation of the adsorption of polymer chains on amine-functionalized double-walled carbon nanotubes |
| Q86570200 | Investigation of the antioxidant and radical scavenging activities of some phenolic Schiff bases with different free radicals |
| Q45139773 | Investigation of the antioxidant properties of hyperjovinol A through its Cu(II) coordination ability |
| Q33231307 | Investigation of the binding mode of (-)-meptazinol and bis-meptazinol derivatives on acetylcholinesterase using a molecular docking method |
| Q43533430 | Investigation of the binding network of IGF-I on the cavity surface of IGFBP4. |
| Q30277081 | Investigation of the effect of erythrosine B on amyloid beta peptide using molecular modeling |
| Q89251403 | Investigation of the effect of homocysteinylation of substance P on its binding to the NK1 receptor using molecular dynamics simulation |
| Q89396725 | Investigation of the effect of the CAB/A3 system on HNIW-based PBXs using molecular dynamics |
| Q50877689 | Investigation of the encapsulation of metal cations (Cu2+, Zn2+, Ca2+ and Ba2+) by the dipeptide Phe-Phe using natural bond orbital theory and molecular dynamics simulation. |
| Q51557037 | Investigation of the interactions between 1-butyl-3-methylimidazolium-based ionic liquids and isobutylene using density functional theory. |
| Q80608583 | Investigation of the intermolecular proton transfer in the supersystems adenine-methanol/ethanol/i-propanol: MP2 and DFT levels study |
| Q93090037 | Investigation of the mechanism of enantioseparation of some drug compounds by considering the mobile phase in HPLC by molecular dynamics simulation |
| Q52974849 | Investigation of the mechanisms of photo-induced formation of cyclobutane dimers of cytosine and 2,4-diaminopyrimidine. |
| Q43154541 | Investigation of the mixing behavior of surfactants by lattice Monte Carlo simulation |
| Q50960718 | Investigation of the morphological transition of a phospholipid bilayer membrane in an external electric field via molecular dynamics simulation. |
| Q91240368 | Investigation of the reactivity indices for the formation of substituted dinitroanilines and correlations to their dockings on α-tubulin of Plasmodium falciparum |
| Q50932095 | Investigation of the self-assembly of CS and PCL copolymers with different molecular weights in water solution by coarse-grained molecular dynamics simulation. |
| Q79196990 | Investigation of the structure of 6-amino-4-methylamino-5-nitrosopyrimidine by X-ray diffraction, NMR and molecular modeling |
| Q87557177 | Investigation of the torsional barrier of EDOT using molecular mechanics and DFT methods |
| Q97683681 | Investigation on mechanical behaviors of Cu-Ni binary alloy nanopillars: a molecular dynamics study |
| Q42237069 | Investigation on the mechanism for the binding and drug resistance of wild type and mutations of G86 residue in HIV-1 protease complexed with Darunavir by molecular dynamic simulation and free energy calculation |
| Q43145377 | Investigation on the micro-mechanisms of Al(3+) interfering the reactivities of aspartic acid and its biological processes with Mg(2+). |
| Q87610445 | Investigations into the nature of halogen- and hydrogen-bonding interactions of some heteroaromatic rings with dichlorine monoxide |
| Q85925167 | Investigations of dipeptide structures containing pyrrolysine as N-terminal residues: a DFT study in gas and aqueous phase |
| Q59417407 | Involvement of a novel C-terminal kinase domain of Kir6.2 in the K-ATP channel rundown reactivation |
| Q63349171 | Involvement of electron and hydrogen transfers through redox metabolism on activity and toxicity of the nimesulide |
| Q36784410 | Ion conductance vs. pore gating and selectivity in KcsA channel: modeling achievements and perspectives |
| Q44292483 | Ion disturbance and clustering in the NaCl water solutions |
| Q46430694 | Ion pair aggregates and reactions; experiment and theory |
| Q47732980 | Ion-induced alterations of the local hydration environment elucidate Hofmeister effect in a simple classical model of Trp-cage miniprotein |
| Q50892902 | Iron depletion strategy for targeted cancer therapy: utilizing the dual roles of neutrophil gelatinase-associated lipocalin protein. |
| Q87411860 | Is 1-nitro-1-triazene a high energy density material? |
| Q86333055 | Is hyper-hardness more chemically relevant than expected? |
| Q85267923 | Is it possible for Fe2+ to approach protoporphyrin IX from the side of Tyr-13 in Bacillus subtilis ferrochelatase? An answer from QM/MM study |
| Q46467411 | Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes? |
| Q44200383 | Is the decrease of the total electron energy density a covalence indicator in hydrogen and halogen bonds? |
| Q41021662 | Is the hydrophobic core a universal structural element in proteins? |
| Q42020830 | Isolation, biological evaluation and 3D-QSAR studies of insecticidal/narcotic sesquiterpene polyol esters |
| Q90994651 | Isomeric effects tuning the electron transport in carotenoid derivatives: from ohmic to rectifier behavior |
| Q58485367 | Isomerism and aromaticity of heterofullerene C 70- n P n ( n =2-10) |
| Q34271873 | Iterative experimental and virtual high-throughput screening identifies metabotropic glutamate receptor subtype 4 positive allosteric modulators |
| Q47862251 | Iterative stochastic subspace self-consistent field method. |
| Q89080216 | KRAKENX: software for the generation of alignment-independent 3D descriptors |
| Q44285867 | Key role of hydrazine to the interaction between oxaloacetic against phosphoenolpyruvic carboxykinase (PEPCK): ONIOM calculations |
| Q42113168 | Kinetically stable high-energy isomers of C14H12 and C12H10N2 derived from cis-stilbene and cis-azobenzene |
| Q48696541 | Kinetics investigation of the hydrogen abstraction reaction between CH3SS and CN radicals. |
| Q44620432 | Kinetoplastid RNA editing ligases 1 and 2 exhibit different electrostatic properties |
| Q92214273 | Knowledge discovery through chemical space networks: the case of organic electronics |
| Q35997441 | Kudi: A free open-source python library for the analysis of properties along reaction paths |
| Q60648007 | LIV-3D-QSAR model for estrogen receptor ligands |
| Q46607801 | Labelling Herceptin with a novel oxaliplatin derivative: a computational approach towards the selective drug delivery. |
| Q62523225 | Lanthanide complex coordination polyhedron geometry prediction accuracies of ab initio effective core potential calculations |
| Q46172123 | Large gallanes and the PSEPT theory: a theoretical study of Ga(n)H(n+2) clusters (n = 7-9). |
| Q50176103 | Large-scale molecular dynamics modeling of boron-doped amorphous SiCO ceramics. |
| Q82797003 | Large-scale virtual screening for the identification of new Helicobacter pylori urease inhibitor scaffolds |
| Q94598466 | Laser-induced depletion of ultrathin PFPE lubricants using a quantitative coarse-grained model |
| Q56916746 | Lattice Model for QSAR Studies |
| Q84139943 | Lead compound design for TPR/COX dual inhibition |
| Q47300582 | Learning the deformation mechanism of poly(vinylidine fluoride-co-chlorotrifluoroethylene): an insight into strain-induced microstructure evolution via molecular dynamics. |
| Q90931199 | Learning the initial mechanical response of composite material: structure evolution and energy profile of a plastic bonded explosive under rapid loading |
| Q46572071 | Leishmania donovani pteridine reductase 1: comparative protein modeling and protein-ligand interaction studies of the leishmanicidal constituents isolated from the fruits of Piper longum |
| Q47694863 | LiGRO: a graphical user interface for protein-ligand molecular dynamics |
| Q56340909 | LigBuilder: A Multi-Purpose Program for Structure-Based Drug Design |
| Q51931935 | LigPath: a module for predictive calculation of a ligand's pathway into a receptor-application to the gpH1-receptor. |
| Q79479050 | LigProf: a simple tool for in silico prediction of ligand-binding sites |
| Q53029630 | Ligand binding to anti-cancer target CD44 investigated by molecular simulations. |
| Q85260576 | Ligand effects due to resonance character in LAuCCH(-) (L = F, Cl, Br, I, CCH) complexes: an NBO/NRT analysis |
| Q89705897 | Ligand effects on coordination properties of organolithium compounds: insights from computational experiments on a "weakened" Li |
| Q35801074 | Ligand similarity guided receptor selection enhances docking accuracy and recall for non-nucleoside HIV reverse transcriptase inhibitors |
| Q34583595 | Ligand specificity of odorant receptors. |
| Q33787996 | Ligand supported homology modeling and docking evaluation of CCR2: docked pose selection by consensus scoring |
| Q34205195 | Ligand-based 3-D pharmacophore generation and molecular docking of mTOR kinase inhibitors. |
| Q84067045 | Ligand-based and structure-based approaches in identifying ideal pharmacophore against c-Jun N-terminal kinase-3 |
| Q43230077 | Ligand-based molecular design of 4-benzylpiperidinealkylureas and amides as CCR3 antagonists |
| Q90881410 | Ligand-induced symmetry breaking and concomitant blueshift in the emission wavelength of an octahedral chromium complex |
| Q81589043 | Ligation of Aza bases to the AgF2 molecule: a theoretical study |
| Q37301039 | Ligation of water to magnesium chelates of biological importance |
| Q50529372 | Light activation of the isomerization and deprotonation of the protonated Schiff base retinal. |
| Q50554887 | Lignin-derived oak phenolics: a theoretical examination of additional potential health benefits of red wine. |
| Q51962866 | Linear and nonlinear modeling of antifungal activity of some heterocyclic ring derivatives using multiple linear regression and Bayesian-regularized neural networks. |
| Q46165605 | Linear and nonlinear optical properties of azobenzene derivatives. |
| Q90134172 | Linear correlation models for the redox potential of organic molecules in aqueous solutions |
| Q48281156 | Link between generalized nonidempotency and complexity measures. |
| Q51408043 | Local and global effects of Mg2+ on Ago and miRNA-target interactions. |
| Q91605110 | Local and nonlocal counterparts of global descriptors: the cases of chemical softness and hardness |
| Q91055258 | Local electrophilicity |
| Q79097749 | Local molecular properties and their use in predicting reactivity |
| Q44813248 | Local sequential minimization of double stranded B-DNA using Monte Carlo annealing |
| Q83520045 | Localization and anharmonicity of the vibrational modes for GC Watson-Crick and Hoogsteen base pairs |
| Q30360755 | Localization of ligand binding site in proteins identified in silico. |
| Q80214414 | Localized and delocalized perfluorosemibullvalenes |
| Q51914541 | Locally enhanced sampling molecular dynamics study of the dioxygen transport in human cytoglobin. |
| Q50659118 | Locating structures and evolution pathways of reconstructed rutile TiO2(011) using genetic algorithm aided density functional theory calculations. |
| Q39377335 | Long range molecular dynamics study of regulation of eukaryotic glucosamine-6-phosphate synthase activity by UDP-GlcNAc. |
| Q44234587 | Long wavelength absorbing carbostyrils as test cases for different TDDFT procedures and solvent models. |
| Q38342492 | Long-range corrected DFT calculations of charge-transfer integrals in model metal-free phthalocyanine complexes |
| Q79859165 | Long-time molecular dynamics simulations of botulinum biotoxin type-A at different pH values and temperatures |
| Q45377509 | Looking for high energy density compounds among polynitraminecubanes |
| Q86854844 | Looking for high energy density compounds among polynitraminepurines |
| Q44946245 | Low-energy conformers of pamidronate and their intramolecular hydrogen bonds: a DFT and QTAIM study |
| Q50454471 | Low-frequency vibrational modes and infrared absorbance of red, blue and green opsin. |
| Q92578041 | Low-temperature dependence on the THz spectrum of CL-20/TNT energetic cocrystal by molecular dynamics simulations |
| Q81140773 | Lysozyme dimerization: Brownian dynamics simulation |
| Q92096081 | MD simulation of methane adsorption properties on pillared graphene bubble models |
| Q44700716 | MD simulation of self-diffusion and structure in some n-alkanes over a wide temperature range at high pressures |
| Q50858264 | MD simulation study of the diffusion and local structure of n-alkanes in liquid and supercritical methanol at infinite dilution. |
| Q83523114 | MDMM 2008. Proceedings of the International Conference: Modeling & Design of Molecular Materials, 23-28 June 2008, Piechowice, Poland |
| Q96957102 | MEAM-based MD calculations of melting temperature for Fe |
| Q36136103 | MOLS 2.0: software package for peptide modeling and protein-ligand docking |
| Q57176463 | MP2-IQA: upscaling the analysis of topologically partitioned electron correlation |
| Q47620034 | MS-CASPT2 study of the ground and low lying states of CsH. |
| Q114211793 | Machine learning the frontier orbital energies of SubPc based triads |
| Q46020703 | Macrocyclic conjugation in N-fused porphyrins and related species. |
| Q92051997 | Magnesium interactions with a CX26 connexon in lipid bilayers |
| Q46865862 | Main chemical species and molecular structure of deep eutectic solvent studied by experiments with DFT calculation: a case of choline chloride and magnesium chloride hexahydrate |
| Q83096463 | Many-body energies during proton transfer in an aqueous system |
| Q59576284 | Mapping multiple potential ATP binding sites on the matrix side of the bovine ADP/ATP carrier by the combined use of MD simulation and docking |
| Q30386380 | Mapping the intrinsically disordered properties of the flexible loop domain of Bcl-2: a molecular dynamics simulation study. |
| Q77222924 | Markovian chemicals "in silico" design (MARCH-INSIDE), a promising approach for computer aided molecular design II: experimental and theoretical assessment of a novel method for virtual screening of fasciolicides |
| Q31166374 | Markovian chemicals "in silico" design (MARCH-INSIDE), a promising approach for computer-aided molecular design I: discovery of anticancer compounds. |
| Q45276376 | Markovian chemicals "in silico" design (MARCH-INSIDE), a promising approach for computer-aided molecular design III: 2.5D indices for the discovery of antibacterials. |
| Q98504730 | Material identification for improving the strength of silica/SBR interface using MD simulations |
| Q50957311 | Mathematical modeling and physical reality in noncovalent interactions. |
| Q50967058 | MaxMod: a hidden Markov model based novel interface to MODELLER for improved prediction of protein 3D models. |
| Q51809644 | McVol - a program for calculating protein volumes and identifying cavities by a Monte Carlo algorithm. |
| Q114228696 | Mechanical properties and electronic structure of Cu-doped tin: a first-principle study |
| Q92762761 | Mechanical properties of carbon nanotube- and graphene-reinforced Araldite LY/Aradur HY 5052 resin epoxy composites: a molecular dynamics study |
| Q86757654 | Mechanical properties of chiral and achiral silicon carbide nanotubes under oxygen chemisorption |
| Q96824802 | Mechanical response of nanoporous nickel investigated using molecular dynamics simulations |
| Q90287678 | Mechanical, electronic and stability properties of multi-walled beryllium oxide nanotubes and nanopeapods: a density functional theory study |
| Q51101643 | Mechanical, electronic, and optical properties of Bi₂S₃ and Bi₂Se₃ compounds: first principle investigations. |
| Q91255055 | Mechanism and kinetic analysis of PCDD/Fs formation from aliphatic hydrocarbons (C2H2, C2H4, C3H6, C4H8) precursors |
| Q47123302 | Mechanism and regioselectivity of electrophilic aromatic nitration in solution: the validity of the transition state approach |
| Q88655677 | Mechanism for phenanthridines synthesis by nitrogenation of 2-acetylbiphenyls in acidic solution: a DFT study |
| Q52714275 | Mechanism for the depolymerization of cellulose under alkaline conditions. |
| Q39197314 | Mechanism of AuCl₃-catalyzed cyclization of 1-(indol-2-yl)-3-alkyn-1-ols: a DFT study |
| Q51766677 | Mechanism of CDK5 activation revealed by steered molecular dynamics simulations and energy calculations. |
| Q87468701 | Mechanism of OH-initiated atmospheric oxidation of E/Z-CF₃CF=CFCF₃: a quantum mechanical study |
| Q94604778 | Mechanism of antioxidant properties of quercetin and quercetin-DNA complex |
| Q51017276 | Mechanism of extractive/oxidative desulfurization using the ionic liquid inimidazole acetate: a computational study. |
| Q84465945 | Mechanism of intermolecular hydroacylation of vinylsilanes catalyzed by a rhodium(I) olefin complex: a DFT study |
| Q84562997 | Mechanism of isoproturon resistance in Phalaris minor: in silico design, synthesis and testing of some novel herbicides for regaining sensitivity |
| Q51597399 | Mechanism of the gas-phase decomposition of trifluoro-, trichloro-, and tribromomethanols in the presence of hydrogen halides. |
| Q46850392 | Mechanism of the palladium-catalyzed hydrothiolation of alkynes to thioethers: a DFT study |
| Q51423986 | Mechanisms and kinetics of thiotepa and tepa hydrolysis: DFT study. |
| Q87314242 | Mechanisms and reactivity differences for the cobalt-catalyzed enantioselective intramolecular hydroacylation of ketones and alkenes: insights from density functional calculations |
| Q89181758 | Mechanisms for nickel(0)/N-heterocyclic carbene-catalyzed intramolecular alkene hydroacylation: insights from a DFT study |
| Q87231987 | Mechanisms for the synthesis of conjugated enynes from diphenylacetylene and trimethylsilylacetylene catalyzed by a nickel(0) complex: DFT study of ligand-controlled selectivity |
| Q100695525 | Mechanisms of ethyne oxidation catalyzed by LMnO3 (L = O-, Cl, NPH3, CH3, and Cp): a density functional theory study |
| Q46168969 | Mechanisms on electrical breakdown strength increment of polyethylene by acetophenone and its analogues addition: a theoretical study |
| Q45351589 | Mechanisms on electrical breakdown strength increment of polyethylene by aromatic carbonyl compounds addition: a theoretical study |
| Q45757411 | Mechanisms on inhibition of polyethylene electrical tree aging: a theoretical study |
| Q85717679 | Mechanistic aspects of superacid mediated condensation of polyphenols with ketones. Implications for polymer synthesis |
| Q46918554 | Mechanistic aspects of the lycopodine Michael-Claisen domino cyclization |
| Q53049740 | Mechanistic details for anthraniloyl transfer in PqsD: the initial step in HHQ biosynthesis. |
| Q51081611 | Mechanistic exploration of the catalytic cycles for the CO oxidation by O2 over FeO(1-3) application of the energetic span model. |
| Q51151954 | Mechanistic insight into effect of doping of Ni on CO2 reduction on the (111) facet of Cu: thermodynamic and kinetic analyses of the elementary steps. |
| Q53061322 | Mechanistic insights for β-cyclodextrin catalyzed phosphodiester hydrolysis. |
| Q50851120 | Mechanistic insights from molecular dynamic simulation of Rv0045c esterase in Mycobacterium tuberculosis. |
| Q35102511 | Mechanistic insights into mode of actions of novel oligopeptidase B inhibitors for combating leishmaniasis |
| Q52921668 | Mechanistic insights into small molecule activation induced by ligand cooperativity in PCcarbeneP nickel pincer complexes: a quantum chemistry study. |
| Q44298845 | Mechanistic investigation of methanol to propene conversion catalyzed by H-beta zeolite: a two-layer ONIOM study |
| Q87257957 | Mechanistic investigation of palladium-catalyzed amidation of aryl halides |
| Q91190478 | Mechanistic investigation of the atmospheric oxidation of bis(2-chloroethyl) ether (ClCH2CH2OCH2CH2Cl) by OH and NO3 radicals and Cl atoms: a DFT approach |
| Q84743088 | Mechanistic investigation of the base-promoted cycloselenoetherification of pent-4-en-1-ol |
| Q46632176 | Mechanistic investigation of the uncatalyzed esterification reaction of acetic acid and acid halides with methanol: a DFT study. |
| Q44996860 | Mechanistic investigations of Al(OH)₃ oligomerization mechanisms |
| Q45921119 | Mechanistic study of palladium-catalyzed telomerization of 1,3-butadiene with methanol. |
| Q83181021 | Mechanistic study of the structure-activity relationship for the free radical scavenging activity of baicalein |
| Q90874138 | Mechanistic study on the intramolecular oxa-[4 + 2] cycloaddition of substituted o-divinylbenzenes |
| Q47783607 | Melt-phase behavior of collapsed PMMA/PVC chains revealed by multiscale simulations. |
| Q48110854 | Melting of polymeric DNA double helix at elevated temperature: a molecular dynamics approach. |
| Q47871204 | Menshutkin reaction between DABCO and benzyfluoride/fluorodiphenylmethane: a mechanistic study |
| Q39893418 | Mesoscale simulation on patterned nanotube model for amphiphilic block copolymer. |
| Q95801483 | Mesoscopic dynamics of colloids simulated with dissipative particle dynamics and fluid particle model |
| Q81271577 | Mesoscopic simulation studies on micellar phases of Pluronic P103 solution |
| Q82028099 | Mesoscopic simulation study on a weakly charged block polyelectrolyte in aqueous solution |
| Q47223367 | Meta-basic estimates the size of druggable human genome |
| Q45927186 | Meta-heuristics on quantitative structure-activity relationships: study on polychlorinated biphenyls. |
| Q48047149 | Metadynamics combined with auxiliary density functional and density functional tight-binding methods: alanine dipeptide as a case study |
| Q36053638 | Metal binding mediated conformational change of XPA protein:a potential cytotoxic mechanism of nickel in the nucleotide excision repair |
| Q41151990 | Metal coordination study at Ag and Cd sites in crown thioether complexes through DFT calculations and hyperfine parameters |
| Q91680616 | Metal ions doped into merocyanine form of coumarin derivatives: nonlinear optical molecular switches |
| Q38315710 | Metal ions in sugar binding, sugar specificity and structural stability of Spatholobus parviflorus seed lectin |
| Q85893346 | Metal-doped graphene layers composed with boron nitride-graphene as an insulator: a nano-capacitor |
| Q87186352 | Metal-metal bonding and aromaticity in [M2(NHCHNH)3]2 (μ-E)2 (E = O, S; M = Nb, Mo, Tc, Ru, Rh) |
| Q36351498 | Metal-metal bonding in 1st, 2nd and 3rd row transition metal complexes: a topological analysis. |
| Q84834908 | Metal-metal interactions in linear tri-, penta-, hepta-, and nona-nuclear ruthenium string complexes |
| Q92059511 | Metallic surface dynamics of genomic DNA and its nitrogenous bases: SERS assessment and theoretical considerations |
| Q37185600 | Metallobacteriochlorophylls as potential dual agents for photodynamic therapy and chemotherapy. |
| Q44769075 | Metals in proteins: cluster analysis studies |
| Q47346674 | Metastable region of phase diagram: optimum parameter range for processing ultrahigh molecular weight polyethylene blends |
| Q51442547 | Methane activation on nickel oxide clusters with a concerted mechanism: a density functional theory study of the effect of silica support. |
| Q42625736 | Methane storage in homogeneous armchair open-ended single-walled boron nitride nanotube triangular arrays: a grand canonical Monte Carlo simulation study. |
| Q90975441 | Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite: an ONIOM study |
| Q52731720 | Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex. |
| Q83430921 | Methyl 2-methoxy-7-(4-methylbenzoyl)-4-oxo-6-p-tolyl-4H-furo[3,2-c]pyran-3-carboxylate:A combined experimental and theoretical investigation |
| Q87511243 | Methyl-methoxylpyrrolinone and flavinium nucleus binding signatures on falcipain-2 active site |
| Q48042777 | Methylation-targeted specificity of the DNA binding proteins R.DpnI and MeCP2 studied by molecular dynamics simulations |
| Q48374962 | Methylenecyclopropene: local vision of the first 1B2 excited state. |
| Q45941277 | Mg-Al layered double hydroxide intercalated with porphyrin anions: molecular simulations and experiments. |
| Q104789525 | Microcanonical insights into the physicochemical stability of the coformulation of insulin with amylin analogues |
| Q46908070 | Microhydration of caesium compounds: Cs, CsOH, CsI and Cs₂I₂ complexes with one to three H₂O molecules of nuclear safety interest |
| Q91538060 | Microhydration of caesium metaborate: structural and thermochemical properties of CsBO2 + n H2O (n = 1-4) aggregates |
| Q51002450 | Microscopic progression in the free radical addition reaction: modeling, geometry, energy, and kinetics. |
| Q91072320 | Microscopic understanding of electrocatalytic reduction of CO2 on Pd-polyaniline composite: an ab initio study |
| Q92865580 | Microsecond molecular dynamics simulations and dynamic network analysis provide understanding of the allosteric inactivation of GSK3β induced by the L343R mutation |
| Q44014773 | Microsolvation and hydration enthalpies of CaC₂O₄(H₂O) n (n=0-16) and C₂O₄²⁻(H₂O) n (n=0-14): an ab initio study. |
| Q41142878 | Microsolvation and hydration enthalpies of CaS2O3(H2O)(n) (n = 0-19) and S2O3(2-)(H2O)(n) (n = 0-16): an ab initio study. |
| Q53251685 | Microsolvation effect and hydrogen-bonding pattern of taurine-water TA-(H2O)n (n = 1-3) complexes. |
| Q48061160 | Microsolvation effects on the reactivity of oxy-nucleophiles: the case of gas-phase SN2 reactions of YO-(CH3OH) n=1,2 towards CH3Cl |
| Q85888284 | Microsolvation of Mg²⁺, Ca²⁺: strong influence of formal charges in hydrogen bond networks |
| Q58070680 | Microsolvation of aminoethanol: a study using DFT combined with QTAIM |
| Q88574680 | Microwave effects on NiMoS and CoMoS single-sheet catalysts |
| Q30857700 | Mimicking direct protein-protein and solvent-mediated interactions in the CDP-methylerythritol kinase homodimer: a pharmacophore-directed virtual screening approach |
| Q54426552 | Minimum requirements of hydrophobic and hydrophilic features in cationic peptide antibiotics (CPAs): pharmacophore generation and validation with cationic steroid antibiotics (CSAs). |
| Q51807583 | Mixtures of amino-acid based ionic liquids and water. |
| Q46888165 | Model of the whole rat AT1 receptor and the ligand-binding site |
| Q46322509 | Modeling DMPC lipid membranes with SIRAH force-field. |
| Q84354797 | Modeling and analysis of the compatibility of polystyrene/poly(methyl methacrylate) blends with four inducing effects |
| Q48057573 | Modeling and investigation of new explosive materials based on N-(3,5-dimethyl-2,4,6-trinitrophenyl)-1H-1,2,4-triazol-3-amine. |
| Q39382681 | Modeling and molecular dynamics of the intrinsically disordered e7 proteins from high- and low-risk types of human papillomavirus. |
| Q91200143 | Modeling and simulating of feed flow in a gas centrifuge using the Monte Carlo method to calculate the maximum separation power |
| Q98631286 | Modeling and simulation of the adsorption and storage of hydrogen in calcite rock oil fields |
| Q88108989 | Modeling bacterial quorum sensing in open and closed environments: potential discrepancies between agar plate and culture flask experiments |
| Q92139202 | Modeling cobalt-nitrogen compounds as catalysts for dissociation of H2O |
| Q49630622 | Modeling molecular boiling points using computed interaction energies. |
| Q44902603 | Modeling negative ion defect migration through the gramicidin A channel |
| Q46222211 | Modeling of Escherichia coli Endonuclease V structure in complex with DNA. |
| Q81739865 | Modeling of adsorption in nanopores |
| Q38931746 | Modeling of adsorption of CO2 in the deformed pores of MIL-53(Al). |
| Q35954860 | Modeling of babesipain-1 and identification of natural and synthetic leads for bovine babesiosis drug development |
| Q97070891 | Modeling of butyric acid recognition by molecular imprinted polyimide |
| Q47706561 | Modeling of hydrogen-assisted cracking in iron crystal using a quasi-Newton method |
| Q80287335 | Modeling of isotopomeric cluster of the molecular ion |
| Q34167891 | Modeling of ligand binding to G protein coupled receptors: cannabinoid CB1, CB2 and adrenergic β 2 AR. |
| Q48097585 | Modeling of low temperature adsorption of hydrogen in carbon nanopores |
| Q46164011 | Modeling of peroxide activation in artemisinin derivatives by serial docking |
| Q93049514 | Modeling of silicon- and aluminum-doped phosphorene nanoflakes |
| Q51574896 | Modeling of the mass spectrum of dodecacarbonylo-triangulo-triosmium. |
| Q38884667 | Modeling of the morphological change of cellulose microfibrils caused with aqueous NaOH solution: the longitudinal contraction and laterally swelling during decrystallization |
| Q44411800 | Modeling of the phase equilibria of polystyrene in methylcyclohexane with semi-empirical quantum mechanical methods I |
| Q39000899 | Modeling optical properties of polymer-solvent complexes: the chloroform influence on the P3HT and N2200 absorption spectra |
| Q53724829 | Modeling prepolymerization step of a serotonin imprinted polymer. |
| Q46896299 | Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis |
| Q51796595 | Modeling studies on the uptake of hydrogen molecules by graphene. |
| Q81607566 | Modeling study of the influences of the aromatic transitions and the local environment on the far-UV rotational strengths in TEM-1 beta-lactamase |
| Q45186078 | Modeling the E. coli 4-hydroxybenzoic acid oligoprenyltransferase ( ubiA transferase) and characterization of potential active sites |
| Q44691133 | Modeling the activity of glutathione as a hydroxyl radical scavenger considering its neutral non-zwitterionic form |
| Q79882438 | Modeling the adsorption of aromatic compounds on the TiO2/SiO2 catalyst |
| Q84700944 | Modeling the adsorptive selectivity of carbon nanotubes for effective separation of CO2/N2 mixtures |
| Q90762162 | Modeling the annealing and thermal stability of silver dental amalgam |
| Q53629630 | Modeling the antiferromagnetic MnIIMnII system within the protein phosphatase-5 catalytic site. |
| Q43125653 | Modeling the binding modes of stilbene analogs to cyclooxygenase-2: a molecular docking study |
| Q60459610 | Modeling the deamidation of asparagine residues via succinimide intermediates |
| Q87423367 | Modeling the effect of H-bonding interactions and molecular packing on the molecular structure of [Ag(ethylnicotinate)(2)]NO (3) complex |
| Q51890645 | Modeling the excitation wavelengths (lambda(ex)) of boronic acids. |
| Q45535794 | Modeling the helicase domain of Brome mosaic virus 1a replicase |
| Q44987518 | Modeling the human PTC bitter-taste receptor interactions with bitter tastants |
| Q45301688 | Modeling the human intestinal mucin (MUC2) C-terminal cystine knot dimer. |
| Q51088379 | Modeling the interaction of fipronil-related non-competitive antagonists with the GABA beta3-receptor. |
| Q57347772 | Modeling the interaction of seven bisphosphonates with the hydroxyapatite(100) face |
| Q87774176 | Modeling the mechanism of action of lycopene as a hydroxyl radical scavenger |
| Q38357491 | Modeling the noncovalent interactions at the metabolite binding site in purine riboswitches. |
| Q46194587 | Modeling the physisorption of bisphenol A on graphene and graphene oxide |
| Q46969514 | Modeling the pore structure of voltage-gated sodium channels in closed, open, and fast-inactivated conformation reveals details of site 1 toxin and local anesthetic binding |
| Q45256074 | Modeling the scavenging activity of ellagic acid and its methyl derivatives towards hydroxyl, methoxy, and nitrogen dioxide radicals |
| Q47841914 | Modeling the secondary structures of the peptaibols antiamoebin I and zervamicin II modified with D-amino acids and proline analogues |
| Q48852007 | Modeling the selectivity of indoor pollution gases over N2 on covalent organic frameworks. |
| Q46467705 | Modeling the spontaneous initiation of the polymerization of methyl methacrylate |
| Q43608428 | Modeling the structure and proton transfer pathways of the mutant His-107-Tyr of human carbonic anhydrase II. |
| Q57371466 | Modeling the three-dimensional structures of an unbound single-chain variable fragment (scFv) and its hypothetical complex with a Corynespora cassiicola toxin, cassiicolin |
| Q50253439 | Modeling the weak hydrogen bonding of pyrrole and dichloromethane through Raman and DFT study. |
| Q91715661 | Modeling through space magnetic shielding over the tetrafluoroborate (BF4-) and tetrachloroborate (BCl4-) anions |
| Q44021054 | Modeling translocation dynamics of strand displacement DNA synthesis by DNA polymerase I. |
| Q92971989 | Modeling water purification by an aquaporin-inspired graphene-based nano-channel |
| Q46392692 | Modeling zigzag CNT: dependence of structural and electronic properties on length, and application to encapsulation of HCN and C2H2. |
| Q53600198 | Modelling of crystal structure of cis-1,2,3,6 and 3,4,5,6-tetrahydrophthalic anhydrides using lattice energy calculations. |
| Q102130028 | Modelling the structural and reactivity landscapes of tucatinib with special reference to its wavefunction-dependent properties and screening for potential antiviral activity |
| Q90042461 | Models for predicting impact sensitivity of energetic materials based on the trigger linkage hypothesis and Arrhenius kinetics |
| Q38658585 | Modification of 56ACARBO force field for molecular dynamic calculations of chitosan and its derivatives |
| Q40440496 | Modifications of the chromophore of Spinach aptamer based on QM:MM calculations |
| Q51228450 | Modulating the strength of tetrel bonding through beryllium bonding. |
| Q87423376 | Modulating weak intramolecular interactions through the formation of beryllium bonds: complexes between squaric acid and BeH2 |
| Q99576298 | Modulation of benzofuran structure as a fluorescent probe to optimize linear and nonlinear optical properties and biological activities |
| Q58232191 | Molecular Modeling of Fullerene Dendrimers |
| Q91622882 | Molecular Modeling on Morphology of 3,4-Bis(3-nitrofurazan-4-yl)furoxan Crystals in Dichloroethane or Benzene Mixture Solvents |
| Q57018301 | Molecular Modelling of Helix Stability in Carrageenans |
| Q92036580 | Molecular adsorption and dissociation of CO2 on TiO2 anatase (001) activated by oxygen vacancies |
| Q96138434 | Molecular and dissociative adsorption of tetrachlorodibenzodioxin on M-doped graphenes (M = B, Al, N, P): pure DFT and DFT + VdW calculations |
| Q42666243 | Molecular and structural insight into plasmodium falciparum RIO2 kinase |
| Q101577429 | Molecular approach about the effect of water on the electrochemical behaviour of Ag+ ions in urea-choline chloride-water mixture |
| Q44876806 | Molecular aspects of the interaction between amphotericin B and a phospholipid bilayer: molecular dynamics studies. |
| Q53379797 | Molecular assembly of lethal factor enzyme and pre-pore heptameric protective antigen in early stage of translocation. |
| Q101567706 | Molecular basis for drug repurposing to study the interface of the S protein in SARS-CoV-2 and human ACE2 through docking, characterization, and molecular dynamics for natural drug candidates |
| Q34995989 | Molecular basis of lateral force spectroscopy nano-diagnostics: computational unbinding of autism related chemokine MCP-1 from IgG antibody |
| Q97427351 | Molecular basis of the beta-lactamase protein using comparative modelling, drug screening and molecular dynamics studies to understand the resistance of β-lactam antibiotics |
| Q39528259 | Molecular cloning and in silico characterization of knottin peptide, U2-SCRTX-Lit2, from brown spider (Loxosceles intermedia) venom glands |
| Q52013253 | Molecular crystals: the crystal field effect on molecular electronic structure. |
| Q86591220 | Molecular design and screening of energetic nitramine derivatives |
| Q51476259 | Molecular design of aminopolynitroazole-based high-energy materials. |
| Q53540392 | Molecular design of donor-acceptor dyes for efficient dye-sensitized solar cells I: a DFT study. |
| Q38424284 | Molecular design of modified polyacrylamide for the salt tolerance |
| Q51549095 | Molecular design of new nitramine explosives: 1,3,5,7-tetranitro-8-(nitromethyl)-4-imidazolino[4,5-b]4-imidazolino-[4,5-e] pyridine and its N-oxide. |
| Q91299859 | Molecular designing of four high performance pyrazine-based non-fullerene acceptor materials with naphthalene diimide-based small organic solar cells |
| Q43736565 | Molecular dipole effects on tuning electron transfer in a porphine-quinone complex: a DFT and TDDFT study |
| Q43195999 | Molecular docking and 3D-QSAR studies of HIV-1 protease inhibitors. |
| Q43196000 | Molecular docking and 3D-QSAR studies on beta-phenylalanine derivatives as dipeptidyl peptidase IV inhibitors |
| Q43219766 | Molecular docking and 3D-QSAR studies on triazolinone and pyridazinone, non-nucleoside inhibitor of HIV-1 reverse transcriptase |
| Q39736849 | Molecular docking and 3D-QSAR study on 4-(1H-indazol-4-yl) phenylamino and aminopyrazolopyridine urea derivatives as kinase insert domain receptor (KDR) inhibitors |
| Q92213954 | Molecular docking and dynamic studies of crepiside E beta glucopyranoside as an inhibitor of snake venom PLA2 |
| Q39277581 | Molecular docking and dynamics simulations of A.niger RNase from Aspergillus niger ATCC26550: for potential prevention of human cancer |
| Q40485377 | Molecular docking and molecular dynamics studies reveal structural basis of inhibition and selectivity of inhibitors EGCG and OSU-03012 toward glucose regulated protein-78 (GRP78) overexpressed in glioblastoma |
| Q84342604 | Molecular docking and structural analysis of cofactor-protein interaction between NAD⁺ and 11β-hydroxysteroid dehydrogenase type 2 |
| Q79314717 | Molecular docking approach on the Topoisomerase I inhibitors series included in the NCI anti-cancer agents mechanism database |
| Q40071000 | Molecular docking guided 3D-QSAR CoMFA analysis of N-4-Pyrimidinyl-1H-indazol-4-amine inhibitors of leukocyte-specific protein tyrosine kinase |
| Q35858752 | Molecular docking of 2-(benzimidazol-2-ylthio)-N-phenylacetamide-derived small-molecule agonists of human formyl peptide receptor 1 |
| Q30677716 | Molecular docking of thiamine reveals similarity in binding properties between the prion protein and other thiamine-binding proteins |
| Q51411411 | Molecular docking studies of protein-nucleotide complexes using MOLSDOCK (mutually orthogonal Latin squares DOCK). |
| Q80253508 | Molecular docking studies on 4-thiazolidinones as HIV-1 RT inhibitors |
| Q51921059 | Molecular docking study of the binding of aminopyridines within the K+ channel. |
| Q46845644 | Molecular docking study on the "back door" hypothesis for product clearance in acetylcholinesterase |
| Q87877860 | Molecular docking, molecular modeling, and molecular dynamics studies of azaisoflavone as dual COX-2 inhibitors and TP receptor antagonists |
| Q38297385 | Molecular dynamic analysis of mutant Y195I α-cyclodextrin glycosyltransferase with switched product specificity from α-cyclodextrin to γ-cyclodextrin |
| Q88955923 | Molecular dynamic simulations for FOX-7 and FOX-7 based PBXs |
| Q54441914 | Molecular dynamic simulations give insight into the mechanism of binding between 2-aminothiazole inhibitors and CDK5. |
| Q57186127 | Molecular dynamic simulations of the metallo-beta-lactamase from Bacteroides fragilis in the presence and absence of a tight-binding inhibitor |
| Q51810145 | Molecular dynamic simulations of the water absorbency of hydrogels. |
| Q53629027 | Molecular dynamic simulations reveal the mechanism of binding between xanthine inhibitors and DPP-4. |
| Q57990991 | Molecular dynamics analysis of a series of 22 potential farnesyltransferase substrates containing a CaaX-motif |
| Q85571019 | Molecular dynamics analysis of the transient temperature increase at void locations in shocked materials: RDX and Cu |
| Q47381008 | Molecular dynamics analysis on axial buckling of functionalized carbon nanotubes in thermal environment |
| Q44059299 | Molecular dynamics and IR spectroscopy in investigation of phase transitions in molecular crystal 4,4'-bis(11-hydroxy-1-undecyloxy)biphenyl |
| Q46083741 | Molecular dynamics and QM/MM-based 3D interaction analyses of cyclin-E inhibitors |
| Q92485677 | Molecular dynamics and binding energy analysis of Vatairea guianensis lectin: a new tool for cancer studies |
| Q85435288 | Molecular dynamics and free energy studies of chirality specificity effects on aminobenzo[a]quinolizine inhibitors binding to DPP-IV |
| Q54576028 | Molecular dynamics approach to investigate the coupling of the hydrophilic-lipophilic balance with the configuration distribution function in biosurfactant-based emulsions. |
| Q47299509 | Molecular dynamics calculation on structures, stabilities, mechanical properties, and energy density of CL-20/FOX-7 cocrystal explosives |
| Q54283243 | Molecular dynamics comparison of E. coli WrbA apoprotein and holoprotein. |
| Q52551498 | Molecular dynamics exposes alpha-helices in myelin basic protein. |
| Q44348325 | Molecular dynamics investigation of Helicobacter pylori chemotactic protein CheY1 and two mutants |
| Q90291419 | Molecular dynamics investigation of halogenated amyloidogenic peptides |
| Q84396524 | Molecular dynamics investigation of psalmopeotoxin I. Probing the relationship between 3D structure, anti-malarial activity and thermal stability |
| Q30454377 | Molecular dynamics modeling of the sub-THz vibrational absorption of thioredoxin from E. coli |
| Q90993341 | Molecular dynamics of combustion reactions in supercritical carbon dioxide. Part 4: boxed MD study of formyl radical dissociation and recombination |
| Q91753816 | Molecular dynamics of fentanyl bound to μ-opioid receptor |
| Q82371483 | Molecular dynamics of the "hydrophobic patch" that immobilizes hydrophobin protein HFBII on silicon |
| Q93024141 | Molecular dynamics research on effect of doping defects on properties of PETN |
| Q35590422 | Molecular dynamics simulation and conformational analysis of some catalytically active peptides |
| Q53250654 | Molecular dynamics simulation and density functional theory studies on the active pocket for the binding of paclitaxel to tubulin. |
| Q52651155 | Molecular dynamics simulation and steered molecular dynamics simulation on irisin dimers. |
| Q43263551 | Molecular dynamics simulation of a carboxy murine neuroglobin mutated on the proximal side: heme displacement and concomitant rearrangement in loop regions |
| Q94596529 | Molecular dynamics simulation of coalescence kinetics and neck growth in laser additive manufacturing of aluminum alloy nanoparticles |
| Q51517164 | Molecular dynamics simulation of coarse-grained poly(L-lysine) dendrimers. |
| Q46366421 | Molecular dynamics simulation of cross-linked urea-formaldehyde polymers for self-healing nanocomposites: prediction of mechanical properties and glass transition temperature |
| Q84669391 | Molecular dynamics simulation of drug uptake by polymer |
| Q38405240 | Molecular dynamics simulation of effect of glycerol monostearate on amorphous polyethylene in the presence of water. |
| Q30886635 | Molecular dynamics simulation of hepatitis C virus IRES IIId domain: structural behavior, electrostatic and energetic analysis |
| Q30332722 | Molecular dynamics simulation of human immunodeficiency virus protein U (Vpu) in lipid/water Langmuir monolayer. |
| Q80514479 | Molecular dynamics simulation of hydrated Nafion with a reactive force field for water |
| Q37807927 | Molecular dynamics simulation of ionic conductors: perspectives and limitations |
| Q53334148 | Molecular dynamics simulation of melting and crystallization processes of polyethylene clusters confined in armchair single-walled carbon nanotubes. |
| Q30389890 | Molecular dynamics simulation of oseltamivir resistance in neuraminidase of avian influenza H5N1 virus |
| Q90373821 | Molecular dynamics simulation of polystyrene copolymer with octyl short-chain branches in toluene |
| Q97877409 | Molecular dynamics simulation of siRNA loading into a nanoemulsion as a potential carrier |
| Q47832900 | Molecular dynamics simulation of temperature induced unfolding of animal prion protein |
| Q33832467 | Molecular dynamics simulation of the Staphylococcus aureus YsxC protein: molecular insights into ribosome assembly and allosteric inhibition of the protein. |
| Q88945846 | Molecular dynamics simulation of the folding of single alkane chains with different lengths on single-walled carbon nanotubes and graphene |
| Q88034306 | Molecular dynamics simulation of the intercalation behaviors of methane hydrate in montmorillonite |
| Q86125346 | Molecular dynamics simulation on miscibility of trans-1,4,5,8-tetranitro-1,4,5,8 -tetraazadecalin (TNAD) with some propellants |
| Q82466284 | Molecular dynamics simulation studies of betulinic acid with human serum albumin |
| Q40868629 | Molecular dynamics simulation study of chitosan and gemcitabine as a drug delivery system |
| Q90562485 | Molecular dynamics simulation study of the effect of halothane on mixed DPPC/DPPE phospholipid membranes |
| Q47780178 | Molecular dynamics simulations and MM-PBSA calculations of the lectin from snowdrop (Galanthus nivalis). |
| Q48156129 | Molecular dynamics simulations and binding free energy analysis of DNA minor groove complexes of curcumin |
| Q47954235 | Molecular dynamics simulations and molecular flooding studies of the retinoid X-receptor ligand binding domain. |
| Q45186092 | Molecular dynamics simulations of 14 HIV protease mutants in complexes with indinavir |
| Q84629369 | Molecular dynamics simulations of EMI-BF₄ in nanoporous carbon actuators |
| Q84396521 | Molecular dynamics simulations of Nafion and sulfonated polyether sulfone membranes. I. Effect of hydration on aqueous phase structure |
| Q89228022 | Molecular dynamics simulations of a DMSO/water mixture using the AMBER force field |
| Q39981981 | Molecular dynamics simulations of a lithium/sodium carbonate mixture. |
| Q47762855 | Molecular dynamics simulations of asymmetric heterodimers of HER1/HER2 complexes |
| Q46772861 | Molecular dynamics simulations of bovine rhodopsin: influence of protonation states and different membrane-mimicking environments |
| Q86999653 | Molecular dynamics simulations of hydrogen storage capacity of few-layer graphene |
| Q33889574 | Molecular dynamics simulations of nafion and sulfonated poly ether sulfone membranes II. Dynamic properties of water and hydronium |
| Q43975421 | Molecular dynamics simulations of the Bcl-2 protein to predict the structure of its unordered flexible loop domain. |
| Q48044743 | Molecular dynamics simulations of the first charge of a Li-ion-Si-anode nanobattery |
| Q83499017 | Molecular dynamics simulations of the folding of poly(alanine) peptides |
| Q35463598 | Molecular dynamics simulations of the growth of poly(chloro-para-xylylene) films |
| Q30320316 | Molecular dynamics simulations of the human CAR ligand-binding domain: deciphering the molecular basis for constitutive activity |
| Q85888214 | Molecular dynamics simulations of the mechanical properties of monoclinic hydroxyapatite |
| Q30392506 | Molecular dynamics simulations of the minor ampullate spidroin modular amino acid sequence from Parawixia bistriatra: insights into silk tertiary structure and fibre formation |
| Q51295959 | Molecular dynamics simulations of the orientation properties of cytochrome c on the surface of single-walled carbon nanotubes. |
| Q43346456 | Molecular dynamics simulations of trihalomethanes removal from water using boron nitride nanosheets. |
| Q45790396 | Molecular dynamics simulations of void defects in the energetic material HMX. |
| Q80735408 | Molecular dynamics simulations on hydrogen adsorption in finite single walled carbon nanotube bundles |
| Q50512724 | Molecular dynamics simulations on the aggregation behavior of indole type organic dye molecules in dye-sensitized solar cells. |
| Q30421015 | Molecular dynamics simulations reveal structural instability of human trypsin inhibitor upon D50E and Y54H mutations |
| Q89414497 | Molecular dynamics simulations suggest why the A2058G mutation in 23S RNA results in bacterial resistance against clindamycin |
| Q43294420 | Molecular dynamics studies of a hexameric purine nucleoside phosphorylase. |
| Q51643557 | Molecular dynamics studies of human receptor molecule in hemagglutinin of 1918 and 2009 H1N1 influenza viruses. |
| Q84320369 | Molecular dynamics studies of the 3D structure and planar ligand binding of a quadruplex dimer |
| Q44931213 | Molecular dynamics studies of the Nafion, Dow and Aciplex fuel-cell polymer membrane systems |
| Q81041303 | Molecular dynamics studies on HIV-1 protease: a comparison of the flap motions between wild type protease and the M46I/G51D double mutant |
| Q30320758 | Molecular dynamics studies on the aggregation of Y-shaped fluoroalkanes |
| Q53484937 | Molecular dynamics studies on the influences of a gradient electric field on the water chain in a peptide nanotube. |
| Q61174072 | Molecular dynamics study of 4-OH-phenylacetyl- D -Y(Me)FQNRPR-NH 2 selectivity to V1a receptor |
| Q48550582 | Molecular dynamics study of Na⁺ transportation in a cyclic peptide nanotube and its influences on water behaviors in the tube. |
| Q43017615 | Molecular dynamics study of hell's gate globin I (HGbI) from a methanotrophic extremophile: oxygen migration through a large cavity |
| Q50532784 | Molecular dynamics study of nitrogen diffusion in nanocrystalline iron. |
| Q51659701 | Molecular dynamics study of solvation effect on diffusivity changes of DNA fragments. |
| Q87883889 | Molecular dynamics study of the adsorption of anionic surfactant in a nonionic polymer brush |
| Q62595723 | Molecular dynamics study of the behavior of nitromethanes enclosed inside carbon nanotube containers |
| Q58111446 | Molecular dynamics study of the influence of solvents on the structure and mechanical properties of poly(vinyl alcohol) gels |
| Q41261391 | Molecular dynamics study of the inhibitory effects of ChEMBL474807 on the enzymes GSK-3β and CDK-2. |
| Q51052639 | Molecular dynamics study of the initial stages of catalyzed single-wall carbon nanotubes growth: force field development. |
| Q51476372 | Molecular dynamics study of the isothermal crystallization mechanism of polyethylene chain: the combined effects of chain length and temperature. |
| Q91142661 | Molecular dynamics study on deformation and mechanics of nanoscale Au/Cu multilayers under indentation |
| Q46542012 | Molecular dynamics study on the correlation between structure and sensitivity for defective RDX crystals and their PBXs |
| Q41552796 | Molecular dynamics study on the tensile deformation of cross-linking epoxy resin |
| Q38307338 | Molecular dynamics, dynamic site mapping, and highthroughput virtual screening on leptin and the Ob receptor as anti-obesity target. |
| Q46853753 | Molecular electronegativity distance vector model for the prediction of bioconcentration factors in fish |
| Q46208177 | Molecular electrostatic potentials in aromatic substituted 4-hydroxyquino-2-lones: glycine/NMDA receptor antagonists |
| Q84229639 | Molecular electrostatic potentials of DNA base-base pairing and mispairing |
| Q46754135 | Molecular geometry, vibrations and electrode potentials of 2-(4,5-dihydroxy-2-methylphenyl)-2-phenyl-2H-indene-1,3-dione; experimental and theoretical attempts |
| Q50223048 | Molecular high-order harmonic spectra and its application to the generation of the isolated attosecond pulse. |
| Q46597372 | Molecular insights into quorum sensing in Acidithiobacillus ferrooxidans bacteria via molecular modelling of the transcriptional regulator AfeR and of the binding mode of long-chain acyl homoserine lactones |
| Q52559975 | Molecular insights into the antifungal mechanism of bacilysin. |
| Q51362337 | Molecular insights into the binding of phosphoinositides to the TH domain region of TIPE proteins. |
| Q87451027 | Molecular interaction of PCB180 to human serum albumin: insights from spectroscopic and molecular modelling studies |
| Q37302283 | Molecular interactions between fenoterol stereoisomers and derivatives and the β₂-adrenergic receptor binding site studied by docking and molecular dynamics simulations |
| Q39956415 | Molecular interactions between mitochondrial membrane proteins and the C-terminal domain of PB1-F2: an in silico approach |
| Q46909054 | Molecular interactions of alcohols with zeolite BEA and MOR frameworks |
| Q54512250 | Molecular interactions of c-ABL mutants in complex with imatinib/nilotinib: a computational study using linear interaction energy (LIE) calculations. |
| Q28253994 | Molecular mass and location of the most abundant peak of the molecular ion isotopomeric cluster |
| Q84241413 | Molecular mechanical perspective on halogen bonding |
| Q38452078 | Molecular mechanics and dynamics simulations of various dispersant models on the water surface (001). |
| Q51509628 | Molecular mechanics modeling of azobenzene-based photoswitches. |
| Q30416698 | Molecular mechanism of the enhanced virulence of 2009 pandemic influenza A (H1N1) virus from D222G mutation in the hemagglutinin: a molecular modeling study |
| Q92674005 | Molecular mechanism of vSGLT inhibition by gneyulin reveals antiseptic properties against multidrug-resistant gram-negative bacteria |
| Q92160757 | Molecular mechanisms of the protein-protein interaction-regulated binding specificity of basic-region leucine zipper transcription factors |
| Q40763208 | Molecular model and ReaxFF molecular dynamics simulation of coal vitrinite pyrolysis |
| Q83888920 | Molecular model for host–guest interaction of tetraamino-tert-butylthiacalix[4]arene and tetraamino-tert-butylcalix[4]arene receptors with carboxylate and dicarboxylate guests: an ONIOM study |
| Q44059351 | Molecular modeling analysis: "Why is 2-hydroxypyridine soluble in water but not 3-hydroxypyridine?". |
| Q93077684 | Molecular modeling and QM/MM calculation clarify the catalytic mechanism of β-lactamase N1 |
| Q51682200 | Molecular modeling and QSAR studies of a set of indole and benzimidazole derivatives as H₄ receptor antagonists. |
| Q40284754 | Molecular modeling and active site analysis of SdiA homolog, a putative quorum sensor for Salmonella typhimurium pathogenecity reveals specific binding patterns of AHL transcriptional regulators |
| Q46844799 | Molecular modeling and biophysical analysis of the c-MYC NHE-III1 silencer element |
| Q83681461 | Molecular modeling and computational simulation of the photosystem-II reaction center to address isoproturon resistance in Phalaris minor |
| Q93032302 | Molecular modeling and computational study of the chiral-dependent structures and properties of self-assembling diphenylalanine peptide nanotubes |
| Q101210876 | Molecular modeling and computational study of the chiral-dependent structures and properties of the self-assembling diphenylalanine peptide nanotubes, containing water molecules |
| Q84561644 | Molecular modeling and dynamics simulation of a histidine-tagged cytochrome b₅ |
| Q46433297 | Molecular modeling and dynamics studies of cytidylate kinase from Mycobacterium tuberculosis H37Rv. |
| Q43493901 | Molecular modeling and dynamics studies of purine nucleoside phosphorylase from Bacteroides fragilis. |
| Q91417433 | Molecular modeling and experimental study of a new peptide-based microextraction fiber for preconcentrating morphine in urine samples |
| Q38919284 | Molecular modeling and infrared and Raman spectroscopy of the crystal structure of the chiral antiparasitic drug Praziquantel. |
| Q50848558 | Molecular modeling and simulation of the human eNOS reductase domain, an enzyme involved in the release of vascular nitric oxide. |
| Q98153552 | Molecular modeling and simulation study of homoserine kinase as an effective leishmanial drug target |
| Q91170968 | Molecular modeling approach to elucidate gas phase hydrodeoxygenation of guaiacol over a Pd(111) catalyst within DFT framework |
| Q53223781 | Molecular modeling approach to predict a binding mode for the complex methotrexate-carboxypeptidase G2. |
| Q91480319 | Molecular modeling as a design tool for sunscreen candidates: a case study of bemotrizinol |
| Q87578305 | Molecular modeling in dioxane methanol interaction |
| Q48829395 | Molecular modeling in the age of clinical genomics, the enterprise of the next generation. |
| Q83978758 | Molecular modeling of 4-methylphthalonitrile for dye sensitized solar cells using quantum chemical calculations |
| Q38341618 | Molecular modeling of B-DNA site recognition by Ru intercalators: molecular shape selection |
| Q47276632 | Molecular modeling of Gly80 and Ser80 variants of human group IID phospholipase A2 and their receptor complexes: potential basis for weight loss in chronic obstructive pulmonary disease |
| Q57833404 | Molecular modeling of Trypanosoma cruzi glutamate cysteine ligase and investigation of its interactions with glutathione |
| Q86184720 | Molecular modeling of amorphous, non-woven polymer networks |
| Q30405488 | Molecular modeling of cytochrome b₅ with a single cytochrome c-like thioether linkage |
| Q38355346 | Molecular modeling of diastereoisomeric aggregates of L/D ser/histamine amide with 5′-TpTpdC-3′ |
| Q30912874 | Molecular modeling of dipeptide and its analogous systems with water |
| Q51773177 | Molecular modeling of dissociative and non-dissociative chemisorption of nitrosamine on close-ended and open-ended pristine and Stone-Wales defective (5,5) armchair single-walled carbon nanotubes. |
| Q92679246 | Molecular modeling of four Dermaseptin-related peptides of the gliding tree frog Agalychnis spurrelli |
| Q49670972 | Molecular modeling of immersion optical clearing of biological tissues. |
| Q33590792 | Molecular modeling of lanthionine synthetase component C-like protein 2: a potential target for the discovery of novel type 2 diabetes prophylactics and therapeutics |
| Q51912918 | Molecular modeling of layered double hydroxide intercalated with benzoate, modeling and experiment. |
| Q46467710 | Molecular modeling of nitrosamines adsorbed on H-ZSM-5 zeolite: an ONIOM study |
| Q34130387 | Molecular modeling of noncompetitive antagonists of the NMDA receptor: proposal of a pharmacophore and a description of the interaction mode |
| Q44452357 | Molecular modeling of penicilloate anions: an RHF-SCF analysis |
| Q33221532 | Molecular modeling of phosphorylation sites in proteins using a database of local structure segments |
| Q44059346 | Molecular modeling of poly(ethylene oxide) model cofactors; 1,3,6-tri-O-galloyl-beta- d-glucose and corilagin |
| Q50452994 | Molecular modeling of surface modification of Wyoming and Cheto montmorillonite by methylene blue. |
| Q42177896 | Molecular modeling of temperature dependence of solubility parameters for amorphous polymers. |
| Q48549367 | Molecular modeling of the GABA(C) receptor ligand-binding domain. |
| Q91532905 | Molecular modeling of the effects of glycosylation on the structure and dynamics of human interferon-gamma |
| Q30353597 | Molecular modeling of the effects of mutant alleles on chalcone synthase protein structure. |
| Q33220423 | Molecular modeling of the intercalation of porphyrins into alpha-zirconium phosphate |
| Q43537068 | Molecular modeling of the interleukin-19 receptor complex. Novel aspects of receptor recognition in the interleukin-10 cytokine family |
| Q57125383 | Molecular modeling of the piezoelectric effect in the ferroelectric polymer poly(vinylidene fluoride) (PVDF) |
| Q38891930 | Molecular modeling of the piezoelectric properties of ferroelectric composites containing polyvinylidene fluoride (PVDF) and either graphene or graphene oxide. |
| Q73714910 | Molecular modeling of the rabbit colonic (HKalpha2a) H+, K+ ATPase |
| Q46304728 | Molecular modeling of the three-dimensional structure of GLP-1R and its interactions with several agonists |
| Q80477437 | Molecular modeling of the von Willebrand factor A2 Domain and the effects of associated type 2A von Willebrand disease mutations |
| Q51376240 | Molecular modeling of two-photon absorption and third-order nonlinearities of polymethine dyes for all-optical switching. |
| Q39012026 | Molecular modeling of zinc paddlewheel molecular complexes and the pores of a flexible metal organic framework |
| Q41187810 | Molecular modeling studies demonstrate key mutations that could affect the ligand recognition by influenza AH1N1 neuraminidase. |
| Q46409320 | Molecular modeling studies give hint for the existence of a symmetric hβ₂R-Gαβγ-homodimer |
| Q38429871 | Molecular modeling studies of Fatty acyl-CoA synthetase (FadD13) from Mycobacterium tuberculosis--a potential target for the development of antitubercular drugs |
| Q46733676 | Molecular modeling studies of poly lactic acid initiation mechanisms |
| Q47596393 | Molecular modeling studies of structural properties of polyvinyl alcohol: a comparative study using INTERFACE force field |
| Q84281480 | Molecular modeling studies on phosphonic acid-containing thiazole derivatives: design for fructose-1,6-bisphosphatase inhibitors |
| Q38338711 | Molecular modeling study of intercalation complexes of tricyclic carboxamides with d(CCGGCGCCGG)₂ and d(CGCGAATTCGCG)₂. |
| Q43164384 | Molecular modeling study of isoindolines as L-type Ca(2+) channel blockers by docking calculations |
| Q43532099 | Molecular modeling study on chemically diverse series of cyclooxygenase-2 selective inhibitors: generation of predictive pharmacophore model using catalyst |
| Q85029563 | Molecular modeling study on the disassembly of dendrimers designed as potential antichagasic and antileishmanial prodrugs |
| Q43739281 | Molecular modeling to investigate the binding of Congo red toward GNNQQNY protofibril and in silico virtual screening for the identification of new aggregation inhibitors |
| Q45215980 | Molecular modeling, docking and dynamics simulations of GNA-related lectins for potential prevention of influenza virus (H1N1). |
| Q44063552 | Molecular modelling and QSAR analysis of some structurally diverse N-type calcium channel blockers |
| Q46781563 | Molecular modelling and comparative structural account of aspartyl beta-semialdehyde dehydrogenase of Mycobacterium tuberculosis (H37Rv). |
| Q104796712 | Molecular modelling of quinoline derivatives as telomerase inhibitors through 3D-QSAR, molecular dynamics simulation, and molecular docking techniques |
| Q33221618 | Molecular models of protein kinase 6 from Plasmodium falciparum |
| Q46368729 | Molecular models of protein targets from Mycobacterium tuberculosis. |
| Q100962537 | Molecular modification approach on kojic acid derivatives as antioxidants related to ascorbic acid |
| Q44649287 | Molecular motions of human HIV-1 gp120 envelope glycoproteins |
| Q52698549 | Molecular orbital evaluation of charge flow dynamics in natural pigments based photosensitizers. |
| Q47791619 | Molecular properties of metal difluorides and their interactions with CO2 and H2O molecules: a DFT investigation. |
| Q46935098 | Molecular properties of the PCO radical: heat of formation and the isomerization pathways. |
| Q44609250 | Molecular recognition between 4aS/R-galanthamine diastereoisomers and ?-cyclodextrin |
| Q87812331 | Molecular simulation investigation on the interaction between barrier-to-autointegration factor or its Gly25Glu mutant and DNA |
| Q90622473 | Molecular simulation of PcCel45A protein expressed from Aspergillus nidulans to understand its structure, dynamics, and thermostability |
| Q54323425 | Molecular simulation of Tyr105 phosphorylated pyruvate kinase M2 to understand its structure and dynamics. |
| Q39679760 | Molecular simulation of a series of benzothiazole PI3Kα inhibitors: probing the relationship between structural features, anti-tumor potency and selectivity |
| Q92860982 | Molecular simulation of nanoparticles composed of mono- and bi-dispersed poly(ethylene oxide) |
| Q51523678 | Molecular simulation of water removal from simple gases with zeolite NaA. |
| Q59417402 | Molecular simulation reveals structural determinants of the hanatoxin binding in Kv2.1 channels |
| Q87269271 | Molecular simulation study of PAMAM dendrimer composite membranes |
| Q83310109 | Molecular simulations of adsorption of RDX and TATP on IRMOF-1(Be) |
| Q84453355 | Molecular simulations of intermediate and long alkanes adsorbed on graphite: tuning of non-bond interactions |
| Q53231626 | Molecular simulations of mixed self-assembled monolayer coated gold nanoparticles in water. |
| Q87183394 | Molecular stacking character and charge transport properties of tetrabenzoheptacenes derivatives: the effects of nitrogen doping and phenyl substitution |
| Q47696194 | Molecular structure and effects of intermolecular hydrogen bonding on the vibrational spectrum of trifluorothymine, an antitumor and antiviral agent |
| Q40077318 | Molecular structure and vibrational and chemical shift assignments of 5-(2-Hydroxyphenyl)-4-(p-tolyl)-2,4-dihydro-1,2,4-triazole-3-thione by DFT and ab initio HF calculations |
| Q48402932 | Molecular surface electrostatic potentials and anesthetic activity. |
| Q51655250 | Molecular surface electrostatic potentials as guides to Si-O-N angle contraction: tunable σ-holes. |
| Q84330244 | Molecular trigger for pre-transfer editing pathway in Valyl-tRNA synthetase: a molecular dynamics simulation study |
| Q43887373 | Molecular vibrational spectroscopy characterization of epoxy graphene oxide from density functional calculations. |
| Q54737462 | Molecular-docking-guided 3D-QSAR studies of substituted isoquinoline-1,3-(2H,4H)-diones as cyclin-dependent kinase 4 (CDK4) inhibitors. |
| Q33244450 | Molecular-dynamics simulations of pyronine 6G and rhodamine 6G dimers in aqueous solution |
| Q45929034 | Molecule design and screening of novel unsymmetrical zinc phthalocyanine sensitizers for dye-sensitized solar cells. |
| Q50848450 | Mono and digallium selenide clusters as potential superhalogens. |
| Q90703208 | Monolayer Mo2C as anodes for magnesium-ion batteries |
| Q85592153 | Monoterpenes as nitrofurantoin resistance modulating agents: minimal structural requirements, molecular dynamics simulations, and the effect of piperitone on the emergence of nitrofurantoin resistance in Enterobacteriaceae |
| Q91904626 | Monotonic and cyclic plastic deformation behavior of nanocrystalline gold: atomistic simulations |
| Q79222701 | Monte Carlo simulation of intercalated carbon nanotubes |
| Q65555236 | Monte Carlo simulation of mixed nonionic Brij surfactants in water |
| Q42156033 | Monte Carlo simulations of a polymer chain conformation. The effectiveness of local moves algorithms and estimation of entropy |
| Q42321865 | Monte Carlo studies of two-dimensional polymer-solvent systems. |
| Q42641430 | Monte Carlo study of the percolation in two-dimensional polymer systems |
| Q91711372 | Morphology dependent optical response tuning in planar square-shaped array of sodium nanoparticles |
| Q91347171 | Most of the field/inductive substituent effect works through the bonds |
| Q92078765 | Motion in a crowded environment: the influence of obstacles' size and shape and model of transport |
| Q51060447 | Multi-reference Hartree-Fock configuration interaction calculations of LiH and Be using a new double-zeta atomic base. |
| Q87690867 | Multiconfigurational character of the ground states of polycyclic aromatic hydrocarbons. A systematic study |
| Q84050320 | Multiple receptor conformation docking and dock pose clustering as tool for CoMFA and CoMSIA analysis - a case study on HIV-1 protease inhibitors |
| Q85161236 | Multiple templates-based homology modeling enhances structure quality of AT1 receptor: validation by molecular dynamics and antagonist docking |
| Q61399225 | Multiple-step virtual screening using VSM-G: overview and validation of fast geometrical matching enrichment |
| Q39230280 | Multipolar electrostatics based on the Kriging machine learning method: an application to serine |
| Q80149803 | Multipole electrostatic potential derived atomic charges in NDDO-methods with spd-basis sets |
| Q39449058 | Multiscale design of coarse-grained elastic network-based potentials for the μ opioid receptor |
| Q85735516 | Multiscale molecular dynamics simulations of sodium dodecyl sulfate micelles: from coarse-grained to all-atom resolution |
| Q48069332 | Multiscale simulations of the structure and dynamics of stereoregular poly(methyl methacrylate)s |
| Q48112845 | Mutations in catalase-peroxidase KatG from isoniazid resistant Mycobacterium tuberculosis clinical isolates: insights from molecular dynamics simulations. |
| Q42230320 | Mutations in herpes simplex virus gD protein affect receptor binding by different molecular mechanisms |
| Q30362557 | Mutatomics analysis of the systematic thermostability profile of Bacillus subtilis lipase A. |
| Q101325721 | Mutual influence of tetrel and halogen bonds between XCN (X=Cl, Br) and 4-TF3-pyridine (T=C, Si, Ge) |
| Q52881033 | N-H bond cleavage of ammonia on graphene-like B36 borophene: DFT studies. |
| Q35097536 | N-H⋯O versus O-H⋯O: density functional calculation and first principle molecular dynamics study on a quinoline-2-carboxamide N-oxide |
| Q43609190 | NH3 on a BC3 nanotube: effect of doping and decoration of aluminum |
| Q47732994 | NLScore: a novel quantitative algorithm based on 3 dimensional structural determinants to predict the probability of nuclear localization in proteins containing classical nuclear localization signals. |
| Q84229605 | NMR and NQR parameters of the SiC-doped on the (4,4) armchair single-walled BPNT: a computational study |
| Q84139946 | NMR and NQR study of Si-doped (6,0) zigzag single-walled aluminum nitride nanotube as n or P-semiconductors |
| Q60425318 | NMR and quantum chemical analysis of 3-(2-methly-2-phenylhydrazinyl)cyclohex-2-en-1-one |
| Q38362580 | NMR spectroscopic and theoretical study of the complexation of the inhibitor allosamidin in the binding pocket of the plant chitinase hevamine |
| Q93054911 | NMR studies of daidzein and puerarin: active anti-oxidants in traditional Chinese medicine |
| Q47185565 | N[Formula: see text] azide anion confined inside finite-size carbon nanotubes |
| Q47581240 | Nano-scale simulation based study of creep behavior of bimodal nanocrystalline face centered cubic metal |
| Q35201596 | Nanomechanics of Ig-like domains of human contactin (BIG-2). |
| Q35100972 | Nanomechanics of β-rich proteins related to neuronal disorders studied by AFM, all-atom and coarse-grained MD methods |
| Q46497251 | Naratriptan aggregation in lipid bilayers: perspectives from molecular dynamics simulations |
| Q100296159 | Narrow-energy gap conjugated polymers based on benzobisthiadiazole and thiadiazoloquinoxaline: DFT and TDDFT study |
| Q84330251 | Natural bond orbital approach to the transmission of substituent effect through the fulvene and benzene ring systems |
| Q58750119 | Natural bond orbital, nuclear magnetic resonance analysis and hybrid-density functional theory study of σ-aromaticity in Al2F6, Al2Cl6, Al2Br6 and Al2I6 |
| Q88108985 | Natural bond orbital/natural J-coupling study of vicinal couplings |
| Q79196999 | Natural orbitals for chemical valence as descriptors of chemical bonding in transition metal complexes |
| Q38865451 | Natural polyprenylated benzophenone: keto-enol tautomerism from density functional calculations and the AIM theory. |
| Q45132429 | Natural velvet antler polypeptide conformation prediction and molecular docking study with TGF-β1 complex |
| Q45898815 | Nature of halogen bonding. A study based on the topological analysis of the Laplacian of the electron charge density and an energy decomposition analysis. |
| Q85524568 | Natures of benzene-water and pyrrole-water interactions in the forms of σ and π types: theoretical studies from clusters to liquid mixture |
| Q84275302 | Near-field enhancement of infrared intensities for f-f transitions in Er3+ ions close to the surface of silicon nanoparticles |
| Q84415030 | Neighboring group stabilization by sigma-holes |
| Q90291318 | New advances in conceptual-DFT: an alternative way to calculate the Fukui function and dual descriptor |
| Q38978663 | New biochemical insight of conserved water molecules at catalytic and structural Zn2+ ions in human matrix metalloproteinase-I: a study by MD-simulation. |
| Q44527951 | New catalyst design for polymerization of norbornene esters by reducing intramolecular interaction |
| Q82277333 | New complete orthonormal sets of hyperspherical harmonics and their one-range addition and expansion theorems |
| Q52478636 | New consensus multivariate models based on PLS and ANN studies of sigma-1 receptor antagonists. |
| Q90951550 | New inhibitors of homoserine dehydrogenase from Paracoccidioides brasiliensis presenting antifungal activity |
| Q82973529 | New insight into the formation mechanism of imidazolium-based halide salts |
| Q86749993 | New insights into steric and electronic effects in a series of phosphine ligands from the perspective of local quantum similarity using the Fukui function |
| Q46657390 | New insights into the effects of alloying Pt with Ni on oxygen reduction reaction mechanisms in acid medium: a first-principles study |
| Q53297205 | New insights into the insertion reactions of germylenoid H2GeLiF with RH (R = F, OH, NH2). |
| Q54745537 | New insights into the stability of alkenes and alkynes, fluoro-substituted or not: a DFT, G4, QTAIM and GVB study. |
| Q84684181 | New molecular scaffolds for the design of Mycobacterium tuberculosis type II dehydroquinase inhibitors identified using ligand and receptor based virtual screening |
| Q93066032 | New paths of cyanogenesis from enzymatic-promoted cleavage of β-cyanoglucosides are suggested by a mixed DFT/QTAIM approach |
| Q101128412 | New pathways of stability for NHCs derived from azole, di-azole, n-tetrazole, and ab-tetrazole, by DFT |
| Q40266244 | New pockets in dengue virus 2 surface identified by molecular dynamics simulation. |
| Q91182705 | New types of organic semiconductors based on diketopyrrolopyrroles and 2,1,3-benzochalcogenadiazoles: a computational study |
| Q45955697 | New vistas in GPCR 3D structure prediction. |
| Q87272634 | Nickel/zinc-catalyzed decarbonylative addition of anhydrides to alkynes: a DFT study |
| Q46782942 | Nitro and dinitroamino N-oxides of octaazaanthracene as high energy materials |
| Q89414676 | Nitro derivatives of triazetidine: potential high energy density materials |
| Q43272696 | Nitroborazines as potential high energy materials: density functional theoretical calculations |
| Q84587603 | Nitrosation of malononitrile by HONO, ClNO and N₂O₃: a theoretical study |
| Q46073162 | Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes |
| Q58111442 | Noble gas inserted compounds of borazine and its derivative BNR: structures and bonding |
| Q52663469 | Noble gas supported boron-pentagonal clusters B5Ngn3+: exploring the structures and bonding. |
| Q38344176 | Non-additive interactions of nucleobases in model dinucleotide steps occurring in B-DNA crystals |
| Q39684725 | Non-bonding interactions and non-covalent delocalization effects play a critical role in the relative stability of group 12 complexes arising from interaction of diethanoldithiocarbamate with the cations of transition metals Zn(II), Cd(II), and Hg(I |
| Q51358675 | Non-covalent carriage of anticancer agents by humanized antibody trastuzumab. |
| Q85679999 | Non-covalent functionalization of hexagonal boron nitride nanosheets with guanine |
| Q84542686 | Non-covalent interactions - QTAIM and NBO analysis |
| Q114228699 | Non-covalent interactions from a Quantum Chemical Topology perspective |
| Q47720504 | Non-deformed singular and non-singular exponential-type potentials. |
| Q84074835 | Non-empirical quantum chemical studies on electron transfer reactions in trans- and cis-diamminedichloroplatinum(II) complexes |
| Q80035926 | Non-empirical study of the phosphorylation reaction catalyzed by 4-methyl-5-beta-hydroxyethylthiazole kinase: relevance of the theory of intermolecular interactions |
| Q47670189 | Non-linearity of the Hartree-Fock equations. Multiple Hartree-Fock solutions |
| Q114749881 | Non-radiative deactivation of excited cytosine: probing of different DFT functionals and basis sets in solvents with different polarity |
| Q95649738 | Non-regular hexagonal 2D carbon, an allotrope of graphene: a first-principles computational study |
| Q51960668 | Non-stochastic and stochastic linear indices of the molecular pseudograph's atom-adjacency matrix: a novel approach for computational in silico screening and "rational" selection of new lead antibacterial agents. |
| Q91532225 | Nonbonding interaction analyses on PVDF/[BMIM][BF4] complex system in gas and solution phase |
| Q84145929 | Noncovalent and covalent functionalization of a (5, 0) single-walled carbon nanotube with alanine and alanine radicals |
| Q46642554 | Nonlinear optical behavior of Li n F (n = 2-5) superalkali clusters |
| Q100528764 | Nonlinear optical properties and spectroscopic characterization of Y-shaped polymer using quantum chemical approach |
| Q90215108 | Nonlinear optical properties of aluminum nitride nanotubes doped by excess electron: a first principle study |
| Q44801665 | Normal coordinate analyses of 3,5-dichlorophenylcyanamide |
| Q83978969 | Noscapinoids with anti-cancer activity against human acute lymphoblastic leukemia cells (CEM): a three dimensional chemical space pharmacophore modeling and electronic feature analysis |
| Q97427036 | Novel B-C binary fullerenes following the isolated B4C3 hexagonal pyramid rule |
| Q107341978 | Novel Zinc Protein Molecular Dynamics Simulations: Steps Toward Antiangiogenesis for Cancer Treatment |
| Q51288355 | Novel distance-based atom-type topological indices DAI for QSPR/QSAR studies of alcohols. |
| Q38398676 | Novel hydrazine derivatives as selective DPP-IV inhibitors: findings from virtual screening and validation through molecular dynamics simulations. |
| Q84744770 | Novel insights into the structural requirements for the design of selective and specific aldose reductase inhibitors |
| Q51930825 | Novel semi-automated methodology for developing highly predictive QSAR models: application for development of QSAR models for insect repellent amides. |
| Q42186848 | Novel theoretically designed HIV-1 non-nucleoside reverse transcriptase inhibitors derived from nevirapine |
| Q91622822 | Novel triplet germylenes in focus: normal vs. abnormal triplet exocyclic tetrazol-5-vinylidene germylenes at DFT |
| Q80941918 | Nuclear reactivity indices within regional density functional theory |
| Q84593205 | Nucleation and mobility model of Agn clusters adsorbed on perfect and oxygen vacancy MgO surfaces |
| Q91978113 | Nucleophilic substitution vs elimination reaction of bisulfide ions with substituted methanes: exploration of chiral selectivity by stereodirectional first-principles dynamics and transition state theory |
| Q44642713 | Nucleotide docking: prediction of reactant state complexes for ribonuclease enzymes |
| Q57398101 | Nucleus-Independent Chemical Shifts from Semiempirical Calculations |
| Q44862073 | Nucleus-independent chemical shift criterion for aromaticity in π-extended tetraoxa[8]circulenes. |
| Q51945297 | Numerical simulation and graphical analysis of in vitro benign tumor growth: application of single-particle state bosonic matter equation with length scaling. |
| Q43622043 | Numerical treatment of two-center overlap integrals |
| Q42210062 | OH-functionalized open-ended armchair single-wall carbon nanotubes (SWCNT) studied by density functional theory |
| Q46457971 | ONIOM DFT/PM3 calculation on the interaction between STI-571 and abelson tyrosine kinase |
| Q80404146 | Obtaining the Morse parameter for large bond-stretching using Murrell-Sorbie parameters |
| Q39033823 | Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets |
| Q51408053 | Odd-electron molecular theory of graphene hydrogenation. |
| Q38648252 | Oleanolic acid and ursolic acid as potential inhibitors of human salivary α-amylase: insights from in vitro assays and in silico simulations |
| Q88945807 | On bond-critical points in QTAIM and weak interactions |
| Q100388143 | On polarization functions for Gaussian basis sets |
| Q51610547 | On possible existence of pseudobinary mixed valence fluorides of Ag(I)/Ag(II): a DFT study. |
| Q58616310 | On the Entropic and Hydrophobic Properties Involved in the Inhibitory Mechanism of Carboxypeptidase A by its Natural Inhibitor from Potato |
| Q100960569 | On the Ruhemann's Purple electronic spectrum: the role of torsion angle and coordination with Zn(II) |
| Q91871432 | On the ability of pnicogen atoms to engage in both σ and π-hole complexes. Heterodimers of ZF2C6H5 (Z = P, As, Sb, Bi) and NH3 |
| Q50864015 | On the accuracy of population analyses based on fitted densities. |
| Q57284800 | On the best partitioning of the density functional energy |
| Q62071893 | On the chemical behavior of C60 hosting H2O and other isoelectronic neutral molecules |
| Q38962128 | On the correction of calculated vibrational frequencies for the effects of the counterions - α,ω-diamine dihydrochlorides. |
| Q51552981 | On the elastic properties of single-walled carbon nanotubes/poly(ethylene oxide) nanocomposites using molecular dynamics simulations. |
| Q85735509 | On the electron affinity of cytosine in bulk water and at hydrophobic aqueous interfaces |
| Q57038503 | On the electron flow sequence driving the hydrometallation of acetylene by lithium hydride |
| Q84050322 | On the electronic properties of two-dimensional honeycomb GaInN and GaAlN alloys: a molecular analysis |
| Q81210731 | On the existence of MH(n) species with M = Al, Ga and n = 4, 5, 6. Computational study of structures, stabilities and bonding |
| Q44649845 | On the exponential model for energy with respect to number of electrons |
| Q87442443 | On the influence of point defects on the structural and electronic properties of graphene-like sheets: a molecular simulation study |
| Q39457076 | On the interactions of leflunomide and teriflunomide within receptor cavity--NMR studies and energy calculations |
| Q46769809 | On the intrinsic reactivity index for electrophilicity/nucleophilicity responses |
| Q88045492 | On the large σ-hyperconjugation in alkanes and alkenes |
| Q85118752 | On the molecular mechanisms of the acid-induced dissociation of hydroxy-apatite in water |
| Q81739862 | On the nature of bonding in HCOOH...Ar and HCOOH...Kr complexes |
| Q89846021 | On the nature of the interaction of copper hydride and halide with substituted ethylene and acetylene |
| Q43158224 | On the observation of a gem diol intermediate after O-O bond cleavage by extradiol dioxygenases. A hybrid DFT study |
| Q41257043 | On the origin of internal rotation in ammonia borane |
| Q35097532 | On the origin of surface imposed anisotropic growth of salicylic and acetylsalicylic acids crystals during droplet evaporation |
| Q92137620 | On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption |
| Q91839785 | On the orthogonality of states with approximate wavefunctions |
| Q53108773 | On the performance of ruthenium dyes in dye sensitized solar cells: a free cluster approach based on theoretical indexes. |
| Q27319541 | On the possibility to accelerate the thermal isomerizations of overcrowded alkene-based rotary molecular motors with electron-donating or electron-withdrawing substituents |
| Q41767488 | On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study |
| Q53324398 | On the properties of Se⋯N interaction: the analysis of substituent effects by energy decomposition and orbital interaction. |
| Q87511629 | On the regioselectivity of the mononuclear copper-catalyzed cycloaddition of azide and alkynes (CuAAC). A quantum chemical topological study |
| Q80619490 | On the relative stabilities of the alkali cations 222 cryptates in the gas phase and in water-methanol solution |
| Q48233370 | On the vibrational behavior of single- and double-walled carbon nanotubes under the physical adsorption of biomolecules in the aqueous environment: a molecular dynamics study |
| Q48055265 | On understanding the chemical origin of band gaps. |
| Q53628657 | One lithium atom binding with P-nitroaniline: lithium salts or lithium electrides? |
| Q51637000 | One-range addition theorems for derivatives of Slater-type orbitals. |
| Q85639641 | Open carbon frameworks - a search for optimal geometry for hydrogen storage |
| Q104789724 | Open-shell nature of non-IPR fullerene С40: isomers 29 (C2) and 40 (Td) |
| Q51705465 | Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields. |
| Q50896518 | Optical and electronic structure description of metal-doped phthalocyanines. |
| Q46113581 | Optical and vibrational properties of 1,2-benzenedicarboxylic anhydride |
| Q86921500 | Optical chemosensors for Cu(II) ion based on BODIPY derivatives: an experimental and theoretical study |
| Q43521123 | Optical properties of GaAs nanocrystals: influence of an electric field |
| Q47215307 | Optical properties of P3HT and N2200 polymers: a performance study of an optimally tuned DFT functional |
| Q91336587 | Optical properties of anatase TiO2: synergy between transition metal doping and oxygen vacancies |
| Q51612921 | Optimal molecular structures of prion AGAAAAGA amyloid fibrils formatted by simulated annealing. |
| Q50893057 | Optimally tuned functionals improving the description of optical and electronic properties of the phthalocyanine molecule. |
| Q53697393 | Optimization of cutting schemes for the evaluation of molecular electrostatic potentials in proteins via Moving-Domain QM/MM. |
| Q51673223 | Optimization of enrofloxacin-imprinted polymers by computer-aided design. |
| Q28248081 | Optimization of parameters for semiempirical methods IV: extension of MNDO, AM1, and PM3 to more main group elements |
| Q29542571 | Optimization of parameters for semiempirical methods V: Modification of NDDO approximations and application to 70 elements |
| Q36508381 | Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters |
| Q86064968 | Optimization of selection of chain amine scrubbers for CO2 capture |
| Q37524043 | Optimized CGenFF force-field parameters for acylphosphate and N-phosphonosulfonimidoyl functional groups |
| Q45205518 | Optimized intermolecular potential for nitriles based on Anisotropic United Atoms model |
| Q50455385 | Optoelectronic and nonlinear optical properties of triarylamine helicenes: a DFT study. |
| Q51150977 | Optoelectronic properties of naphtho[2, 1-b:6, 5-b']difuran derivatives for photovoltaic application: a computational study. |
| Q80020654 | Orbital landscapes for reductive 2e- activation of dihydrogen molecule |
| Q86710072 | Ordered and layered structure of liquid nitromethane within a graphene bilayer: toward stabilization of energetic materials through nanoscale confinement |
| Q46823527 | Ordering of p-n-alkoxybenzoic acids at phase transition temperatures: a comparative computational analysis |
| Q30991104 | Organization of rhodopsin molecules in native membranes of rod cells--an old theoretical model compared to new experimental data |
| Q92139753 | Organometallic complexes of carbon nanotori |
| Q100563213 | Overlap properties of chemical bonds in generic systems including unusual bonding situations |
| Q51037922 | Oxidation mechanism in the metabolism of (S)-N-[1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylacrylamide on oxyferryl active site in CYP3A4 Cytochrome: DFT modeling. |
| Q86910507 | Oxygen doped SiC nanocrystals: first principles study of the optical properties |
| Q53443453 | Oxygen reduction reaction on Cu-doped Ag cluster for fuel-cell cathode. |
| Q51488818 | Oxygenation of the phenylhalocarbenes. Are they spin-allowed or spin-forbidden reactions? |
| Q30385580 | PDP-CON: prediction of domain/linker residues in protein sequences using a consensus approach. |
| Q86348904 | PM6 study of free radical scavenging mechanisms of flavonoids: why does O-H bond dissociation enthalpy effectively represent free radical scavenging activity? |
| Q34752392 | PPIcons: identification of protein-protein interaction sites in selected organisms |
| Q30402883 | PSP_MCSVM: brainstorming consensus prediction of protein secondary structures using two-stage multiclass support vector machines. |
| Q81195051 | ParaFrag--an approach for surface-based similarity comparison of molecular fragments |
| Q30358528 | Parallel implementation of 3D protein structure similarity searches using a GPU and the CUDA. |
| Q85342107 | Parameter determination procedure for extended Hückel approximation and its application for solid-state electrolytes |
| Q37239476 | Parameterization and optimization of the menthol force field for molecular dynamics simulations |
| Q50933446 | Parameterization for molecular Gaussian surface and a comparison study of surface mesh generation. |
| Q37350321 | Parameterization of aromatic azido groups: application as photoaffinity probes in molecular dynamics studies |
| Q92836237 | Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT cases |
| Q46272103 | Parametrization scheme with accuracy and transferability for tight-binding electronic structure calculations with extended Hückel approximation and molecular dynamics simulations |
| Q85243240 | Partial activation of α7 nicotinic acetylcholine receptors: insights from molecular dynamics simulations |
| Q91523931 | Partial combination of composite strategy and the B3LYP functional for the calculation of enthalpies of formation |
| Q60128498 | Partly saturated polyacene structures: a theoretical study |
| Q46882439 | Pattern recognition based on color-coded quantum mechanical surfaces for molecular alignment |
| Q83841394 | Paul von Ragué Schleyer 75th birthday Festschrift |
| Q92095741 | Penetration enhancement of menthol on quercetin through skin: insights from atomistic simulation |
| Q45256285 | Penta- and heteropentadienyl ligands coordinated to beryllium |
| Q91956066 | Perethylated pillar[n]arenes versus pillar[n]arenes: theoretical perspectives |
| Q90294000 | Perfluorinated compounds binding to estrogen receptor of different species: a molecular dynamic modeling |
| Q43685758 | Performance assessment of semiempirical molecular orbital methods in the structural prediction of Sb(III) and Bi(III) complexes. |
| Q84672843 | Performance comparison of computational methods for modeling alpha-helical structures |
| Q51825010 | Performance of Becke's half-and-half functional for non-covalent interactions: energetics, geometries and electron densities. |
| Q92288266 | Performance of DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals |
| Q41442383 | Performance of Møller-Plesset second-order perturbation theory and density functional theory in predicting the interaction between stannylenes and aromatic molecules |
| Q53064800 | Performance of four different force fields for simulations of dipeptide conformations: GlyGly, GlyGly-, GlyGly · Cl-, GlyGly · Na+ and GlyGly · (H2O)2. |
| Q90084440 | Performance of polarization-consistent vs. correlation-consistent basis sets for CCSD(T) prediction of water dimer interaction energy |
| Q36322903 | Performance of wave function and density functional methods for water hydrogen bond spin-spin coupling constants |
| Q92213647 | Periodic DFT modeling and vibrational analysis of silver(I) cyanide complexes of thioureas |
| Q53351587 | Periodic density functional theory study of the high-pressure behavior of crystalline L-serine-L-ascorbic acid. |
| Q51601020 | Periodic density functional theory study of the high-pressure behavior of energetic crystalline 1,4-dinitrofurazano[3, 4-b]piperazine. |
| Q53507317 | Periodic model of an LTA framework. |
| Q39626223 | Periodic trends and easy estimation of relative stabilities in 11-vertex nido-p-block-heteroboranes and -borates |
| Q85838415 | Perspectives on the reaction force constant |
| Q47968847 | Perturbation of hydrogen bonding in hydrated pyrrole-2-carboxaldehyde complexes |
| Q57808517 | Pharmacophore and molecular dynamics based activity profiling of natural products for kinases involved in lung cancer |
| Q39612919 | Pharmacophore development and screening for discovery of potential inhibitors of ADAMTS-4 for osteoarthritis therapy |
| Q96023635 | Pharmacophore development, drug-likeness analysis, molecular docking, and molecular dynamics simulations for identification of new CK2 inhibitors |
| Q81619836 | Pharmacophore mapping of a series of pyrrolopyrimidines, indolopyrimidines and their congeners as multidrug-resistance-associated protein (MRP1) modulators |
| Q43145376 | Pharmacophore mapping of arylamino-substituted benzo[b]thiophenes as free radical scavengers |
| Q43156885 | Pharmacophore modeling and 3D-QSAR analysis of phosphoinositide 3-kinase p110alpha inhibitors |
| Q92575929 | Pharmacophore modeling and virtual screening in search of novel Bruton's tyrosine kinase inhibitors |
| Q54540287 | Pharmacophore modeling and virtual screening studies to identify new c-Met inhibitors. |
| Q43132147 | Pharmacophore modeling of human adenosine receptor A(₂A) antagonists. |
| Q86553070 | Pharmacophore modeling, 3D-QSAR, and docking study of pyrozolo[1,5-a]pyridine/4,4-dimethylpyrazolone analogues as PDE4 selective inhibitors |
| Q57458404 | Pharmacophore modeling, docking and molecular dynamics to identify Leishmania major farnesyl pyrophosphate synthase inhibitors |
| Q51508200 | Pharmacophore modeling, molecular docking, QSAR, and in silico ADMET studies of gallic acid derivatives for immunomodulatory activity. |
| Q48052896 | Pharmacophore modeling, molecular docking, and molecular dynamics simulation approaches for identifying new lead compounds for inhibiting aldose reductase 2. |
| Q46457966 | Pharmacophore search for anti-fertility and estrogenic potencies of estrogen analogs |
| Q39407441 | Pharmacophore, QSAR, and ADME based semisynthesis and in vitro evaluation of ursolic acid analogs for anticancer activity. |
| Q39484060 | Pharmacophoric features of drugs with guanylurea moiety: an electronic structure analysis |
| Q95273218 | Phase stability and optoelectronic characteristics of Ba1-xBexS: a DFT-based simulation |
| Q101240196 | Phase stability, brittle-ductile transition, and electronic structures of the TiAl alloying with Fe, Ru, Ge, and Sn: a first-principle investigation |
| Q56991207 | Phenolic esters with potential anticancer activity - the structural variable |
| Q34981832 | Phenylisoserine in the gas-phase and water: Ab initio studies on neutral and zwitterion conformers |
| Q87487646 | Phonon density of states from the experimental heat capacity: an improved distribution function for solid aluminium using an inverse framework |
| Q52698519 | Phosphane-stabilized gold clusters: investigation of the stability of [Au(13)(PMe (2)Ph) (10)Cl (2)] (3+). |
| Q99419748 | Phosphorene and Na-, Ca-, and Fe-doped phosphorene as candidates for delivery of mercaptopurine and fluorouracil anticancer drugs |
| Q43169523 | Photodimerizations of hydroxy- and benzoylated 4-azachalcones and quantum chemical investigation of the reactions |
| Q47970638 | Photodissociation of FONO: an excited state nonadiabatic dynamics study |
| Q62459397 | Photodissociation of a ruthenium(II) arene complex and its subsequent interactions with biomolecules: a density functional theory study |
| Q100756483 | Photoinduced degradation of indigo carmine: insights from a computational investigation |
| Q36095332 | Photoinduced hydrogen-bonding dynamics |
| Q92884592 | Photoluminescence spectrum using DFT for double-walled carbon nanotubes with metallic constituents |
| Q40295144 | Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation |
| Q46219899 | Phylogenetic analysis, homology modelling, molecular dynamics and docking studies of caffeoyl-CoA-O- methyl transferase (CCoAOMT 1 and 2) isoforms isolated from subabul (Leucaena leucocephala). |
| Q85902988 | Physical meaning of the QTAIM topological parameters in hydrogen bonding |
| Q41133676 | Physical nature of intermolecular interactions inside Sir2 homolog active site: molecular dynamics and ab initio study |
| Q91926174 | Physical properties of model biological lipid bilayers: insights from all-atom molecular dynamics simulations |
| Q36087700 | Pi-pi stacking tackled with density functional theory |
| Q88655688 | Planar aromaticity of D N h -symmetrical systems as a perturbed two-dimensional (2D) rigid rotor |
| Q91255005 | Planar ten-membered 10-π-electron aromatic (CH)5(XH)5 {X = Ge, Sn} systems |
| Q83201083 | Planar π-aromatic C3h B6H(3)(+) and π-antiaromatic C2h B8H2: boron hydride analogues of D3h C3H(3)(+) and D2h C4H4 |
| Q52449184 | Pnictogen bonding in pyrazine•PnX5 (Pn = P, As, Sb and X = F, Cl, Br) complexes. |
| Q92164880 | Pnictogen, chalcogen, and halogen bonds in catalytic systems: theoretical study and detailed comparison |
| Q87642614 | Polarizability of neutral copper clusters |
| Q33636172 | Polarizability rescaling and atom-based Thole scaling in the CHARMM Drude polarizable force field for ethers. |
| Q48278318 | Polarization, donor-acceptor interactions, and covalent contributions in weak interactions: a clarification |
| Q50268485 | Polarization-induced σ-holes and hydrogen bonding. |
| Q48268858 | Polaron and bipolaron stability on paraphenylene polymers. |
| Q84074839 | Polaron binding energy in polymers: poly[methyl(phenyl)silylene] |
| Q53119375 | Polaron dynamics in oligoacene stacks. |
| Q92288256 | Polaron formation at impurity-endowed lattices |
| Q91839772 | Polaron properties in 2D organic molecular crystals: directional dependence of non-local electron-phonon coupling |
| Q89347564 | Polaron stability in oligoacene crystals |
| Q91143172 | Poly (n-butyl cyanoacrylate) as a nanocarrier for rivastigmine transport across the blood-brain barrier in Alzheimer's disease treatment: a perspective from molecular dynamics simulations |
| Q101326283 | Polyaniline emeraldine salt as selective electrochemical sensor for HBr over HCl: a systematic density functional theory study through oligomer approach |
| Q28818317 | Polymerization of chloro-p-xylylenes, quantum-chemical study |
| Q45119475 | Polymerization of miniature fullerenes in the cavity of nanotubes. |
| Q102320774 | Polynitro-acetone, dimethyl ether, and dimethylamine: a series of potential green and powerful oxidants for propellants |
| Q104758391 | Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups |
| Q51575856 | Pore diameter effects on phase behavior of a gas condensate in graphitic one-and two-dimensional nanopores. |
| Q93024767 | Position-dependent mass Schrödinger equation for exponential-type potentials |
| Q83290188 | Possible dynamic anchor points in a benzoxazinone derivative-human oxytocin receptor system--a molecular docking and dynamics calculation |
| Q88630117 | Possible sequestration of polar gas molecules by superhalogen supported aluminum nitride nanoflakes |
| Q36276320 | Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction. |
| Q89304702 | Potential antidiabetic activity and molecular docking studies of novel synthesized 3.6-dimethyl-5-oxo-pyrido[3,4-f][1,2,4]triazepino[2,3-a]benzimidazole and 10-amino-2-methyl-4-oxo pyrimido[1,2-a]benzimidazole derivatives |
| Q96232304 | Potential application of pristine and Al-doped graphyne-like BN nanosheet for detection of anticancer fluorouracil drug |
| Q51076899 | Potential energy function information from quantum phase shift using the variable phase method. |
| Q41021675 | Potential inhibitory effect of indolizine derivatives on the two enzymes: nicotinamide phosphoribosyltransferase and beta lactamase, a molecular dynamics study |
| Q44007709 | Potential scans and potential energy distributions of normal vibrational modes of trichloroacetyl isocyanate |
| Q58810287 | Potential use of some metal clusters as hydrogen storage materials—a conceptual DFT approach |
| Q44520587 | Pragmatic ab initio prediction of enthalpies of formation for large molecules: accuracy of MP2 geometries and frequencies using CCSD(T) correlation energies. |
| Q80406428 | Predicted consequences of site-directed mutagenesis and the impact of species variation on prion protein misfolding through the N-terminal domain |
| Q33209838 | Predicting anti-HIV activity of 2,3-diaryl-1,3-thiazolidin-4-ones: computational approach using reformed eccentric connectivity index |
| Q77222936 | Predicting anti-HIV activity of TIBO derivatives: a computational approach using a novel topological descriptor |
| Q43505149 | Predicting functional residues of the Solanum lycopersicum aspartic protease inhibitor (SLAPI) by combining sequence and structural analysis with molecular docking |
| Q51688368 | Predicting helium and neon adsorption and separation on carbon nanotubes by Monte Carlo simulation. |
| Q91959705 | Predicting protein tertiary structure and its uncertainty analysis via particle swarm sampling |
| Q47222743 | Predicting substituent effects on activation energy changes by static catalytic fields |
| Q92922107 | Predicting the bioactive conformations of macrocycles: a molecular dynamics-based docking procedure with DynaDock |
| Q46900505 | Predicting the efficiencies of 2-mercaptobenzothiazole collectors used as chelating agents in flotation processes: a density-functional study |
| Q45961861 | Predicting the potency of hERG K⁺ channel inhibition by combining 3D-QSAR pharmacophore and 2D-QSAR models. |
| Q53106317 | Predicting the preferred conformations of luteolin-4'-O-β-D-glucoside in gas phase: a comparison of two computational approaches. |
| Q36492274 | Predicting the structure and vibrational frequencies of ethylene using harmonic and anharmonic approaches at the Kohn-Sham complete basis set limit. |
| Q42682081 | Prediction of a new class of RNA recognition motif |
| Q39777462 | Prediction of a new surface binding pocket and evaluation of inhibitors against huntingtin interacting protein 14: an insight using docking studies. |
| Q48107877 | Prediction of beta-strand packing interactions using the signature product |
| Q91810539 | Prediction of experimental properties of CO2: improving actual force fields |
| Q92042519 | Prediction of explosive properties of newly synthesized amino nitroguanidine-based energetic complexes via density functional theory |
| Q51362882 | Prediction of glass transition temperatures of OLED materials using topological indices. |
| Q100563930 | Prediction of injection molding parameters for symmetric spur gear |
| Q45183749 | Prediction of lower critical solution temperature of N-isopropylacrylamide-acrylic acid copolymer by an artificial neural network model. |
| Q91532209 | Prediction of membrane separation efficiency for hydrophobic and hydrophilic proteins : A coarse-grained Brownian dynamics simulation study |
| Q51956136 | Prediction of polyamide properties using quantum-chemical methods and BP artificial neural networks. |
| Q38712849 | Prediction of self-assemblies of sodium dodecyl sulfate and fragrance additives using coarse-grained force fields |
| Q46573564 | Prediction of solubility of aliphatic alcohols using the restricted components of autocorrelation method (RCAM). |
| Q51848845 | Prediction of the doubly charged ion pattern by modelling the high- and low-resolution mass spectra of isotopomeric forms. |
| Q54579479 | Prediction of the lowest charge-transfer excited-state energy at the donor-acceptor interface in a condensed phase using ground-state DFT calculations with generalized Kohn-Sham functionals. |
| Q39339742 | Prediction of thermodynamically reversible hydrogen storage reactions utilizing Ca-M(M = Li, Na, K)-B-H systems: a first-principles study |
| Q51322617 | Prediction of toxicity using a novel RBF neural network training methodology. |
| Q83072123 | Prediction of zanamivir efficiency over the possible 2009 influenza A (H1N1) mutants by multiple molecular dynamics simulations and free energy calculations |
| Q87853792 | Prediction on miscibility of silicone and gasoline components by Monte Carlo simulation |
| Q95561339 | Predictive analysis of chitosan-based nanocomposite biopolymers elastic properties at nano- and microscale |
| Q51663683 | Preference for bridging versus terminal ligands in magnesium dimers. |
| Q104738311 | Pressure effects on electronic, elastic, and vibration properties of metallic antiperovskite PbNCa3 by ab initio calculations |
| Q94556646 | Pressure induced structural behavior of energetic cocrystal TNT/TNB: a density functional theory study |
| Q35171443 | Pressure-imposed changes of benzoic acid crystals |
| Q47417376 | Pressure-induced improvement in symmetry and change in electronic properties of SnSe |
| Q88164640 | Pressure-induced metallization of condensed phase β-HMX under shock loadings via molecular dynamics simulations in conjunction with multi-scale shock technique |
| Q86634943 | Pressure-induced phase transition in CrO2 |
| Q46208319 | Pressure-induced phase transition in wurtzite ZnTe: an ab initio study |
| Q30537351 | Principal component and clustering analysis on molecular dynamics data of the ribosomal L11·23S subdomain |
| Q113445086 | ProMoCell and ProModb: Web services for analyzing interaction-based functionally localized protein modules in a cell |
| Q33209836 | ProPose: a docking engine based on a fully configurable protein-ligand interaction model |
| Q104789527 | Probabilistic divergence of a template-based modelling methodology from the ideal protocol |
| Q83958153 | Probing ligand binding modes of Mycobacterium tuberculosis MurC ligase by molecular modeling, dynamics simulation and docking |
| Q85318372 | Probing mechanism of metal catalyzed hydrolysis of Thymidylyl (3'-O, 5'-S) thymidine phosphodiester derivatives |
| Q43281575 | Probing possible egress channels for multiple ligands in human CYP3A4: a molecular modeling study. |
| Q82619720 | Probing solvation decay length in order to characterize hydrophobicity-induced bead-bead attractive interactions in polymer chains |
| Q98504789 | Probing structural properties and antioxidant activity mechanisms for eleocarpanthraquinone |
| Q47217360 | Probing structure, thermochemistry, electron affinity, and magnetic moment of thulium-doped silicon clusters TmSi n (n = 3-10) and their anions with density functional theory. |
| Q57754481 | Probing the ATP-induced conformational flexibility of the PcrA helicase protein using molecular dynamics simulation |
| Q88141953 | Probing the antioxidant potential of phloretin and phlorizin through a computational investigation |
| Q40130706 | Probing the binding affinities of imipenem and ertapenem for outer membrane carboxylate channel D1 (OccD1) from P. aeruginosa: simulation studies |
| Q112567755 | Probing the competitive inhibitor efficacy of frog-skin alpha helical AMPs identified against ACE2 binding to SARS-CoV-2 S1 spike protein as therapeutic scaffold to prevent COVID-19 |
| Q46933458 | Probing the electronic structures and properties of neutral and anionic ScSi(n)((0,-1)) (n = 1-6) clusters using ccCA-TM and G4 theory |
| Q99713159 | Probing the electronic structures and properties of neutral and charged FeSin(-1,0,+1) (n = 1-6) clusters using ccCA theory |
| Q46013090 | Probing the electronic structures and properties of neutral and charged arsenic sulfides (AsnS(⁻¹,⁰,⁺¹), n =1-7) using Gaussian-3 theory. |
| Q46838883 | Probing the electronic structures and properties of neutral and charged arsenic sulfides [Asn S₂ (⁻¹,⁰,⁺¹), n = 1-6] with Gaussian-3 theory |
| Q87853799 | Probing the geometries, relative stabilities, and electronic properties of neutral and anionic Ag(n)S(m) (n + m ≤ 7) clusters |
| Q39851076 | Probing the global and local dynamics of aminoacyl-tRNA synthetases using all-atom and coarse-grained simulations |
| Q51004163 | Probing the influence of carboxyalkyl groups on the molecular flexibility and the charge density of apigenin derivatives. |
| Q46307770 | Probing the interactions of the solvated electron with DNA by molecular dynamics simulations: II. bromodeoxyuridine-thymidine mismatched DNA. |
| Q46642562 | Probing the interactions of the solvated electron with DNA by molecular dynamics simulations: bromodeoxyuridine substituted DNA. |
| Q83246299 | Probing the linear and nonlinear optical properties of nitrogen-substituted carbon nanotube |
| Q93196406 | Probing the mechanism of SIRT1 activation by a 1,4-dihydropyridine |
| Q79969117 | Probing the nature of hydrogen bonds in DNA base pairs |
| Q89357744 | Probing the robustness of the charge-charge transfer-dipolar polarization model and infrared intensities |
| Q51578039 | Probing the selective separation of potassium ion from sodium ion with cyclopentadienyl anion as receptor: a computational study. |
| Q84749819 | Probing the structural and electronic properties of aluminum-sulfur AlnSm (2≤n+m≤6) clusters and their oxides |
| Q87480907 | Probing the structural and electronic properties of bimetallic chromium-gold clusters CrmAun(m+n≤6): comparison with pure chromium and gold clusters |
| Q84356633 | Probing the structural requirements of A-type Aurora kinase inhibitors using 3D-QSAR and molecular docking analysis |
| Q43988170 | Probing the structural, electronic and magnetic properties of multicenter Fe₂S₂⁰/⁻, Fe₃S₄⁰/⁻ and Fe₄S₄⁰/⁻ clusters |
| Q101477362 | Probing the structural, electronic, and adsorptive properties of Au16O2- clusters |
| Q43154540 | Probing the structure of Leishmania donovani chagasi DHFR-TS: comparative protein modeling and protein-ligand interaction studies |
| Q30415908 | Probing the structure of Leishmania major DHFR TS and structure based virtual screening of peptide library for the identification of anti-leishmanial leads |
| Q47974032 | Probing ¹³C chemical shielding tensors in cryptolepine and two bromo-substituted analogs for antiplasmodial activity |
| Q84229629 | Problems with molecular mechanics implementations on the example of 4-benzoyl-1-(4-methyl-imidazol-5-yl)-carbonylthiosemicarbazide |
| Q95356762 | Proceedings of an International conference: Modeling & Design of Molecular Materials—MDMM 2012, September 10–14, 2012, Wrocław, Poland |
| Q83272426 | Proceedings of the IV International Conference: Modeling and Design of Molecular Materials (MDMM 2010). July 4-8, 2010. Wrocław, Poland |
| Q79658036 | Proceedings of the International workshop on "Modeling interaction in biomolecules II," held in Prague from September 5-9, 2005 |
| Q86157238 | Prodrugs for masking bitter taste of antibacterial drugs--a computational approach |
| Q84917199 | Prodrugs of fumarate esters for the treatment of psoriasis and multiple sclerosis--a computational approach |
| Q51646954 | Product rotational angular momentum polarization of H+FCl (v=0-5; j=0, 3, 6, 9) → HF+Cl and HCl+F at Erel=0.5-20 kcal mol(-1). |
| Q51859849 | Properties and applications of the average interparticle distance. |
| Q51969672 | Properties of star-branched and linear chains in confined space. A Monte-Carlo study. |
| Q51069555 | Proteasomal cleavage site prediction of protein antigen using BP neural network based on a new set of amino acid descriptor. |
| Q30379284 | Protein folding optimization based on 3D off-lattice model via an improved artificial bee colony algorithm. |
| Q48659845 | Protein kinase C mediated pH(i)-regulation of ROMK1 channels via a phosphatidylinositol-4,5-bisphosphate-dependent mechanism. |
| Q39121757 | Protein modeling and molecular dynamics simulation of SlWRKY4 protein cloned from drought tolerant tomato (Solanum habrochaites) line EC520061. |
| Q30368513 | Protein modeling and molecular dynamics simulation of the two novel surfactant proteins SP-G and SP-H. |
| Q51425103 | Protein remains stable at unusually high temperatures when solvated in aqueous mixtures of amino acid based ionic liquids. |
| Q84587944 | Protein subunit interfaces: A statistical analysis of hot spots in Sm proteins |
| Q84078785 | Protein-protein docking on molecular models of Aspergillus niger RNase and human actin: novel target for anticancer therapeutics |
| Q85008593 | Proton affinity of para-substituted acetophenones in gas phase and in solution: a theoretical study |
| Q90930779 | Proton disorder and elasticity of hexagonal ice and gas hydrates |
| Q51616776 | Proton transfer dynamics in the propionic acid dimer from path integral molecular dynamics calculations. |
| Q47366693 | Proton transfer from H₂O to p-substituted anilide anion: can the size of water cluster influence the N⁻···H-OH→N-H···OH⁻ switching |
| Q51915717 | Proton transfer in some periodic molecular systems. |
| Q84629373 | Proton transfer reaction and intermolecular interactions in associates of 2,5-dihydroxy-1,8-naphthyridine |
| Q46484034 | Protonation and electronic structure of 2,6-dichlorophenolindophenolate during reduction. A theoretical study including explicit solvent. |
| Q87055575 | Protophilicity index and protofelicity equalization principle: new measures of Brønsted-Lowry-Lewis acid-base interactions |
| Q45296644 | Prototropic tautomerism of imidazolone in aqueous solution: a density functional approach using the combined discrete/self-consistent reaction field (SCRF) models |
| Q51931934 | Pt-bridges in various single-strand and double-helix DNA sequences. DFT and MP2 study of the cisplatin coordination with guanine, adenine, and cytosine. |
| Q91572650 | Purine tautomeric preferences and bond-length alternation in relation with protonation-deprotonation and alkali metal cationization |
| Q64386654 | Putative binding modes of Ku70-SAP domain with double strand DNA: a molecular modeling study |
| Q39389990 | Putative membrane lytic sites of P-type and S-type cardiotoxins from snake venoms as probed by all-atom molecular dynamics simulations |
| Q36139066 | PyCPR - a python-based implementation of the Conjugate Peak Refinement (CPR) algorithm for finding transition state structures. |
| Q100309053 | PyVibMS: a PyMOL plugin for visualizing vibrations in molecules and solids |
| Q42175417 | Pyrazolo[3,4-d]pyrimidines as novel inhibitors of O-acetyl-L-serine sulfhydrylase of Entamoeba histolytica: an in silico study |
| Q54478588 | QM study and conformational analysis of an isatin Schiff base as a potential cytotoxic agent. |
| Q44145204 | QM-MM simulations on p53-DNA complex: a study of hot spot and rescue mutants |
| Q90133878 | QM/MM investigation of substrate binding of subclass B3 metallo-β-lactamase SMB-1 from Serratia marcescents: insights into catalytic mechanism |
| Q50227932 | QM/MM investigation of the catalytic mechanism of angiotensin-converting enzyme. |
| Q46845641 | QSAR for anti-malarial activity of 2-aziridinyl and 2,3-bis(aziridinyl)-1,4-naphthoquinonyl sulfonate and acylate derivatives |
| Q51246670 | QSAR modeling of AT1 receptor antagonists using ANN. |
| Q51800672 | QSAR models for predicting the activity of non-peptide luteinizing hormone-releasing hormone (LHRH) antagonists derived from erythromycin A using quantum chemical properties. |
| Q51939802 | QSAR study of the enantiomeric excess in asymmetric catalytic reactions with topological indices and an artificial neural network. |
| Q43761449 | QSAR study on angiotensin-converting enzyme inhibitor oligopeptides based on a novel set of sequence information descriptors |
| Q46842906 | QSAR, DFT and quantum chemical studies on the inhibition potentials of some carbozones for the corrosion of mild steel in HCl. |
| Q46839919 | QSPR analysis for infinite dilution activity coefficients of organic compounds |
| Q38769682 | QSPR modeling of detonation parameters and sensitivity of some energetic materials: DFT vs. PM3 calculations |
| Q51912510 | QSPR modeling of hyperpolarizabilities. |
| Q49891584 | QSPR modeling of optical rotation of amino acids using specific quantum chemical descriptors. |
| Q81342497 | QSPR modeling of the water solubility of diverse functional aliphatic compounds by optimization of correlation weights of local graph invariants |
| Q43551765 | QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors |
| Q78471266 | QSPR models based on molecular mechanics and quantum chemical calculations. 1. Construction of Boltzmann-averaged descriptors for alkanes, alcohols, diols, ethers and cyclic compounds |
| Q34462925 | QSTR with extended topochemical atom (ETA) indices. VI. Acute toxicity of benzene derivatives to tadpoles (Rana japonica). |
| Q35201599 | Quantification of thermal ring flexibilities of aromatic and heteroaromatic compounds |
| Q45850931 | Quantile regression model for a diverse set of chemicals: application to acute toxicity for green algae |
| Q43111196 | Quantitative analysis of molecular surfaces: areas, volumes, electrostatic potentials and average local ionization energies |
| Q51119634 | Quantitative characterization of protein tertiary motifs. |
| Q33939864 | Quantitative structure activity relationships of some pyridine derivatives as corrosion inhibitors of steel in acidic medium |
| Q80167701 | Quantitative structure-activity relationship (QSAR) studies of quinolone antibacterials against M. fortuitum and M. smegmatis using theoretical molecular descriptors |
| Q45267960 | Quantitative structure-activity relationship by CoMFA for cyclic urea and nonpeptide-cyclic cyanoguanidine derivatives on wild type and mutant HIV-1 protease |
| Q45186082 | Quantitative structure-activity relationship study on some benzodiazepine derivatives as anti-Alzheimer agents |
| Q80253494 | Quantitative structure-activity relationships for prediction of the toxicity of hydroxylated and quinoid PCB metabolites |
| Q52002335 | Quantitative structure-activity relationships of alpha1 adrenergic antagonists. |
| Q44455158 | Quantitative structure-diastereoselectivity relationships for arylsulfoxide derivatives in radical chemistry |
| Q48045590 | Quantum Monte Carlo with density matrix: potential energy curve derived properties |
| Q93024993 | Quantum approach to the mechanism of monothiopyrophosphate isomerization |
| Q87354678 | Quantum chemical DFT study of the interaction between molecular oxygen and FeN₄ complexes, and effect of the macrocyclic ligand |
| Q90964817 | Quantum chemical calculations of 31P NMR chemical shifts of P-donor ligands in platinum(II) complexes |
| Q43273773 | Quantum chemical investigation of intramolecular thione-thiol tautomerism of 1,2,4-triazole-3-thione and its disubstituted derivatives |
| Q84917148 | Quantum chemical investigation of the intra- and intermolecular proton transfer reactions and hydrogen bonding interactions in 4-amino-5-(2-hydroxyphenyl)-2H-1,2,4-triazole-3(4H)-thione |
| Q86115850 | Quantum chemical investigation of the primary thermal pyrolysis reactions of the sodium carboxylate group in a brown coal model |
| Q95805587 | Quantum chemical investigation of the thermal pyrolysis reactions of the carboxylic group in a brown coal model |
| Q87293958 | Quantum chemical investigation on the role of Li adsorbed on anatase (101) surface nano-materials on the storage of molecular hydrogen |
| Q56998555 | Quantum chemical investigations aimed at modeling highly efficient zinc porphyrin dye sensitized solar cells |
| Q87300767 | Quantum chemical investigations of the water exchange mechanism on [Al(III)(H₂O)₅(L)]²⁺ as a function of the donor strength of the anionic L |
| Q85209350 | Quantum chemical modeling of perovskite: An investigation of piezoelectricity in ferrite of yttrium |
| Q62118725 | Quantum chemical modeling of the kinetic isotope effect of the carboxylation step in RuBisCO |
| Q82675836 | Quantum chemical modeling study of adsorption of benzoic acid on anatase TiO2 nanoparticles |
| Q86566942 | Quantum chemical studies on nanostructures of the hydrated methylimidazolium-based ionic liquids |
| Q45927188 | Quantum chemical studies on substitution effects within silyl group in the silylative coupling of olefins. |
| Q83072129 | Quantum chemical studies on the aminopolynitropyrazoles |
| Q43181124 | Quantum chemical studies on the inhibition potentials of some Penicillin compounds for the corrosion of mild steel in 0.1 M HCl. |
| Q51585318 | Quantum chemical studies on three novel 1,2,4-triazole N-oxides as potential insensitive high explosives. |
| Q45083814 | Quantum chemical study in the direction to design efficient donor-bridge-acceptor triphenylamine sensitizers with improved electron injection. |
| Q50470891 | Quantum chemical study of atmospheric aggregates: HCl•HNO3•H2SO4. |
| Q61811855 | Quantum chemical study of silanediols as metal binding groups for metalloprotease inhibitors |
| Q46462895 | Quantum chemical study of the inhibition of the corrosion of mild steel in H2SO4 by some antibiotics |
| Q46690032 | Quantum chemical study of the isomerization of 24-methylenecycloartanol, a potential marker of olive oil refining |
| Q64007427 | Quantum chemical study of the mechanism of ethylene elimination in silylative coupling of olefins |
| Q51323764 | Quantum chemical study on the stability of honeybee queen pheromone against atmospheric factors. |
| Q46721699 | Quantum chemistry investigation on the reaction mechanism of the elemental mercury, chlorine, bromine and ozone system |
| Q51317310 | Quantum chemistry studies of the catalysis mechanism differences between the two isoforms of glutamic acid decarboxylase. |
| Q87566040 | Quantum dynamics study of H + DBr and D + HBr reaction |
| Q50803275 | Quantum isotope effects on the H+Li2 reaction. |
| Q42177875 | Quantum mechanical studies of lincosamides |
| Q38955898 | Quantum mechanical treatment of As3+-thiol model compounds: implication for the core structure of As(III)-metallothionein |
| Q92095608 | Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters |
| Q87289864 | Quantum photonic base states: concept and molecular modeling. Managing chemical process descriptions beyond semi-classic schemes |
| Q91215763 | Quantum simulation of nanosized materials: 100 years of mystery is solved |
| Q36055890 | Quantum-chemical investigation of the structure and the antioxidant properties of α-lipoic acid and its metabolites |
| Q92027086 | Quantum-chemical simulation of the adsorption-induced reduction of strength of siloxane bonds |
| Q89425101 | Quantum-chemical simulations of the hydration of Pb(II) ion: structure, hydration energies, and pKa1 value |
| Q64007377 | Quantum-chemical studies of homoleptic iridium(III) complexes in OLEDs: fac versus mer isomers |
| Q44120063 | Quantum-chemical studies on thermodynamic feasibility of 1-methyl-2,4,5-trinitroimidazole processes |
| Q50544157 | Quantum-chemical study of interactions of trans-resveratrol with guanine-thymine dinucleotide and DNA-nucleobases. |
| Q38891935 | Quantum-chemical, NMR, FT IR, and ESI MS studies of complexes of colchicine with Zn(II). |
| Q83255675 | Quantum-mechanical computations on the electronic structure of trans-resveratrol and trans-piceatannol: a theoretical study of the stacking interactions in trans-resveratrol dimers |
| Q90582493 | Quantum-mechanical investigation of tetrel bond characteristics based on the point-of-charge (PoC) approach |
| Q87908360 | Quartic canonical force field in curvilinear internal coordinates for XY3 (D3h) molecules. The case of the BH3 molecule |
| Q90748421 | Quasi-continuum simulations of side-to-side nanowelding of metals |
| Q99251035 | Quasi-planar B36 boron cluster: a new potential basis for ammonia detection |
| Q46020702 | Quinoline alkaloids as intercalative topoisomerase inhibitors. |
| Q53541077 | REMD and umbrella sampling simulations to probe the energy barrier of the folding pathways of engrailed homeodomain. |
| Q61984880 | RETRACTED ARTICLE: Theoretical study of the fragmentation of ionized benzophenone |
| Q30398894 | RNA and protein 3D structure modeling: similarities and differences |
| Q46375282 | Racemization and transesterification of alkyl hydrogeno-phenylphosphinates. |
| Q97071098 | Radial distribution function for liquid gallium from experimental structure factor: a Hopfield neural network approach |
| Q37365471 | Random sequential adsorption of trimers and hexamers |
| Q46392687 | Rate constant calculations of the C2 + HCN → CCCN+H addition via the Master Equation. |
| Q44411789 | Rational design of a lipase to accommodate catalysis of Baeyer-Villiger oxidation with hydrogen peroxide |
| Q84139955 | Rational design of a nitrite reductase based on myoglobin: a molecular modeling and dynamics simulation study |
| Q79614699 | Rational design of antithrombotic peptides to target the von Willebrand factor (vWf)--GPIb integrin interaction |
| Q87642618 | Rational design of carbonitrile-carboxaldehyde cation receptor models: probing the nature of the heteroatom-metal interaction |
| Q51825938 | Rational design of multifunctional star-shaped molecules with a 1,3,5-triazine core and different arms for application in organic light-emitting diodes and organic solar cells. |
| Q87402588 | Rational design of organoboron derivatives as chemosensors for fluoride and cyanide anions and charge transport and luminescent materials for organic light-emitting diodes |
| Q46630727 | Rational design of the survivin/CDK4 complex by combining protein-protein docking and molecular dynamics simulations |
| Q80164841 | Rational proteomics of PKD1. I. Modeling the three dimensional structure and ligand specificity of the C_lectin binding domain of Polycystin-1 |
| Q51658617 | Rational questing for potential novel inhibitors of FabK from Streptococcus pneumoniae by combining FMO calculation, CoMFA 3D-QSAR modeling and virtual screening. |
| Q47738218 | Rational redesign of a cation···π···π stacking at cardiovascular Fbw7-Skp1 complex interface and its application for deriving self-inhibitory peptides to disrupt the complex interaction |
| Q34728218 | Rational synthesis of pindolol imprinted polymer by non-covalent protocol based on computational approach. |
| Q38612994 | Re-examining the procedure for simulating polymer Tg using molecular dynamics. |
| Q50633930 | Reaction electronic flux and its role in DNA intramolecular proton transfers. |
| Q90291813 | Reaction mechanism between Cu(II)-enolate complex and O2 as a test case for methodology used in DFT computational studies |
| Q60359017 | Reaction mechanism of CH3M≡MCH3 (M=C, Si, Ge) with C2H4: [2+1] or [2+2] cycloaddition? |
| Q46927035 | Reaction mechanism of methylamine decomposition on Ru(0001): a density functional theory study |
| Q52656882 | Reaction mechanism of organoselenium-catalyzed syn-dichlorination of alkenes: a DFT study. |
| Q94571331 | Reaction mechanism of synthetic thorium sulfides: theoretical calculation study |
| Q50940218 | Reaction mechanisms of DNT with hydroxyl radicals for advanced oxidation processes-a DFT study. |
| Q85693106 | Reaction of Np atom with H₂O in the gas phase: reaction mechanisms and ab initio molecular dynamics study |
| Q87966941 | Reaction of chlorine radical with tetrahydrofuran: a theoretical investigation on mechanism and reactivity in gas phase |
| Q92160791 | Reaction rate of H2CO (1A) and (3A) via TST |
| Q46125523 | Reactions of ketones with aromatics in acid media. The effect of trifluoromethyl groups and the acidity media. A theoretical study |
| Q100535250 | Reactive molecular dynamics simulation of thermal decomposition for nitromethane/nano-aluminum composites |
| Q36365062 | Reactive molecular dynamics simulations on the thermal decomposition of poly alpha-methyl styrene |
| Q53727026 | Reactivity and regioselectivity in reactions of methyl and ethyl azides with cyclooctynes: activation strain model and energy decomposition analysis. |
| Q86906639 | Reactivity indices for natural bond orbitals: a new methodology |
| Q91978067 | Reactivity of lignin subunits: the influence of dehydrogenation and formation of dimeric structures |
| Q53525791 | Reactivity of phosphorene with a 3d element trioxide (CrO3) considering van der Waals molecular interactions: a DFT-D2 study. |
| Q89482488 | Reactivity of pyrazole derivatives with halomethanes: A DFT theoretical study |
| Q89679081 | Reactivity of silagermenylidene toward nitrous oxide: a preliminary DFT study |
| Q34461642 | Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study |
| Q39626272 | Rearrangements in icosahedral boranes and carboranes revisited |
| Q40461561 | Reasoning of spike glycoproteins being more vulnerable to mutations among 158 coronavirus proteins from different species. |
| Q44656417 | ReaxFF molecular dynamics simulations of CO collisions on an O-preadsorbed silica surface |
| Q46927833 | ReaxFF molecular dynamics simulations of the initial pyrolysis mechanism of unsaturated triglyceride |
| Q84586359 | Receptor based 3D-QSAR to identify putative binders of Mycobacterium tuberculosis Enoyl acyl carrier protein reductase |
| Q46307778 | Receptor independent and receptor dependent CoMSA modeling with IVE-PLS: application to CBG benchmark steroids and reductase activators |
| Q91469095 | Receptor pharmacophore ensemble (REPHARMBLE): a probabilistic pharmacophore modeling approach using multiple protein-ligand complexes |
| Q30402163 | Receptor recognition mechanism of human influenza A H1N1 (1918), avian influenza A H5N1 (2004), and pandemic H1N1 (2009) neuraminidase |
| Q92300233 | Receptor-based pharmacophore modeling, virtual screening, and molecular docking studies for the discovery of novel GSK-3β inhibitors |
| Q82733628 | Receptor-guided 3D-QSAR approach for the discovery of c-kit tyrosine kinase inhibitors |
| Q38308377 | Recognition of 2',5'-linked oligoadenylates by human ribonuclease L: molecular dynamics study |
| Q92898874 | Recognition of repulsive and attractive regions of selected serotonin receptor binding site using FMO-EDA approach |
| Q47821799 | Reconnoitring the current characteristics of the double C20 fullerene molecular device in two probe configuration. |
| Q84574689 | Rectifying behavior of charge transfer complexes of tetrakis(dimethylamino)ethene with acceptor molecules: a theoretical study |
| Q44937988 | Redox and Lewis acid-base activities through an electronegativity-hardness landscape diagram. |
| Q46886574 | Redox properties of biscyclopentadienyl uranium(V) imido-halide complexes: a relativistic DFT study |
| Q54475917 | Reduced density gradient as a novel approach for estimating QSAR descriptors, and its application to 1, 4-dihydropyridine derivatives with potential antihypertensive effects. |
| Q51226601 | Reexamination of structures, stabilities, and electronic properties of holmium-doped silicon clusters HoSi n (n = 12-20). |
| Q56993783 | Refined Genetic Algorithm Simulations to Model Proteins |
| Q85267927 | Regioselectivity in Sonogashira synthesis of 6-(4-nitrobenzyl)-2-phenylthiazolo[3,2-b]1,2,4-triazole: a quantum chemistry study |
| Q44250020 | Regioselectivity of CYP2B6: homology modeling, molecular dynamics simulation, docking |
| Q58096512 | Regioselectivity, stereoselectivity, and molecular mechanism of [3 + 2] cycloaddition reactions between 2-methyl-1-nitroprop-1-ene and (Z)-C-aryl-N-phenylnitrones: a DFT computational study |
| Q46402997 | Regression formulae for ab initio and density functional calculated chemical shifts |
| Q50430119 | Regulation of the transient receptor potential channel TRPA1 by its N-terminal ankyrin repeat domain. |
| Q46602513 | Regulatory phosphorylation of cyclin-dependent kinase 2: insights from molecular dynamics simulations |
| Q46593031 | Reinvestigation of molecular structure and barrier to internal rotation of pyridinium N-phenolate betaine dye. |
| Q34521977 | Relating normal vibrational modes to local vibrational modes: benzene and naphthalene |
| Q43406943 | Relation between topology and stability of bent titanocenes. |
| Q46000312 | Relationship between mutation of serine residue at 315th position in M. tuberculosis catalase-peroxidase enzyme and Isoniazid susceptibility: an in silico analysis. |
| Q91993031 | Relationship between photo-physical and electrochemical properties of D-π-A compounds regarding solar cell applications. 1. Substituent type effect in photovoltaic performance |
| Q43150592 | Relationship between structure and entropy contributions in an anthraquinone mercapto derivative |
| Q86901236 | Relative stabilities of HCl•H2SO4•HNO3 aggregates in polar stratospheric clouds |
| Q91720401 | Relativistic spectral bounds for the general molecular potential: application to a diatomic molecule |
| Q50491215 | Relativistic theoretical studies on hydrogen bonds and the electronic structure of aqueous solvated bis(uranyl) complex: an insight into explicit and/or implicit solvent effects. |
| Q100673437 | Reliability of semiempirical and DFTB methods for the global optimization of the structures of nanoclusters |
| Q48006297 | Reliable prediction of adsorption isotherms via genetic algorithm molecular simulation |
| Q51956135 | Reparameterized Austin Model 1 for quantitative structure-property relationships in liquid media. |
| Q51558501 | Replica exchange molecular dynamics simulation of structure variation from α/4β-fold to 3α-fold protein. |
| Q45959528 | Representing descriptors derived from multiple conformations as uncertain features for machine learning. |
| Q112693395 | Repurposing benzbromarone as antifolate to develop novel antifungal therapy for Candida albicans |
| Q112566314 | Repurposing the natural compounds as potential therapeutic agents for COVID-19 based on the molecular docking study of the main protease and the receptor-binding domain of spike protein |
| Q51546830 | Research on structures, mechanical properties, and mechanical responses of TKX-50 and TKX-50 based PBX with molecular dynamics. |
| Q41067321 | Residue-based design of small molecule inhibitor for H1N1, H5N1 and H7N1 mutants |
| Q88599423 | Resonance bonding in XNgY (X = F, Cl, Br, I; Ng = Kr or Xe; Y = CN or NC) molecules: an NBO/NRT investigation |
| Q34267214 | Response surface methodology in docking study of small molecule BACE-1 inhibitors |
| Q53255174 | Retention-time prediction for polycyclic aromatic compounds in reversed-phase capillary electro-chromatography. |
| Q92213975 | Retraction Note to: Computational studies on the regioselectivity of metal-catalyzed synthesis of 1,2,3 triazoles via click reaction: a review |
| Q92506243 | Retraction Note to: Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite |
| Q61987508 | Retraction Note to: Theoretical study of the fragmentation of ionized benzophenone |
| Q85248560 | Retraction note: An atomistic-based chemophysical environment for evaluating asphalt oxidation and antioxidants |
| Q46437880 | Retrospective molecular docking study of WY-25105 ligand to β-secretase and bias of the three-dimensional structure flexibility. |
| Q91569229 | Revealing solvent-dependent folding behavior of mycolic acids from Mycobacterium tuberculosis by advanced simulation analysis |
| Q86993442 | Revealing substitution effects on the strength and nature of halogen-hydride interactions: a theoretical study |
| Q53679725 | Revealing the nature of intermolecular interaction and configurational preference of the nonpolar molecular dimers (H₂)₂, (N₂)₂, and (H₂)(N₂). |
| Q95938474 | Revealing the optoelectronic properties of Re-based double perovskites using the Tran-Blaha modified Becke-Johnson with density functional theory |
| Q82639463 | Reverse-docking study of the TADDOL-catalyzed asymmetric hetero-Diels-Alder reaction |
| Q59204950 | Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach |
| Q60919784 | Revisiting the halogen bonding between phosphodiesterase type 5 and its inhibitors |
| Q91533068 | Revisiting the mechanism for the polar hydrochlorination of alkenes |
| Q91330974 | RgnBe3B3+: theoretical investigation of Be3B3+ and its rare gas capability |
| Q46663169 | Role of cationic size in the optical properties of the LiCl crystal surface: theoretical study |
| Q92669537 | Role of electronic kinetic energy and resultant gradient information in chemical reactivity |
| Q46147605 | Role of gold in a complex cascade reaction involving two electrocyclization steps |
| Q91955920 | Role of hydrogen bonding interactions within of the conformational preferences of calix[n = 4,6,8]arene: DFT and QTAIM analysis |
| Q50771396 | Role of hydrophobic interactions and salt-bridges in beta-hairpin folding. |
| Q87404860 | Role of pH in structural changes for Pin1 protein: an insight from molecular dynamics study |
| Q54197661 | Role of physicochemical properties in the activation of peroxisome proliferator-activated receptor δ. |
| Q47419736 | Role of size and shape selectivity in interaction between gold nanoclusters and imidazole: a theoretical study |
| Q53518737 | Role of sulfonation in the stability, reactivity, and selectivity of poly(ether imide) used to develop ion exchange membranes: DFT study with application to fuel cells. |
| Q83593614 | Role of wobble base pair geometry for codon degeneracy: purine-type bases at the anticodon wobble position |
| Q87541131 | Roles of electrostatic interaction and dispersion in CH···CH, CH···π, and π···π ethylene dimers |
| Q92258999 | Rotation-vibrational energies for some diatomic molecules with improved Rosen-Morse potential in D-dimensions |
| Q46467548 | Rotational model for nematic phase stability of fluorinated phenylbicyclohexane liquid crystals |
| Q99602951 | Rotational spectrum simulations of asymmetric tops in an astrochemical context |
| Q93054884 | Rotaxane and pseudo-rotaxane molecules from molecular wires. Theoretical description |
| Q48052774 | Rotovibrational states of the water molecule on the sun. |
| Q51007631 | Rovibrational energies and spectroscopic constants for H2O-Ng complexes. |
| Q51076506 | Rovibrational energy and spectroscopic constant calculations of CH4⋯CH4, CH4⋯H2O, CH4⋯CHF3, and H2O⋯CHF3 dimers. |
| Q50931023 | Rovibrational energy and spectroscopic constant calculations of complexes pairing via dihydrogen bonds. |
| Q84433625 | Ruthenium hydride-catalyzed regioselective addition of benzaldehyde to dienes leading to β,γ-unsaturated ketones: a DFT study |
| Q42162377 | SAR comparative studies on pyrimido[4,5-b][1,4] benzothiazine derivatives as 15-lipoxygenase inhibitors, using ab initio calculations |
| Q90388473 | SCI: a robust and reliable density-based descriptor to determine multiple covalent bond orders |
| Q84107239 | SDF2XYZ2SDF: how to exploit TINKER power in cheminformatics projects |
| Q37500607 | SEI-forming electrolyte additives for lithium-ion batteries: development and benchmarking of computational approaches. |
| Q33323177 | SHEF: a vHTS geometrical filter using coefficients of spherical harmonic molecular surfaces |
| Q51931932 | SOMMER: self-organising maps for education and research. |
| Q34097102 | SWIFT MODELLER v2.0: a platform-independent GUI for homology modeling. |
| Q33801115 | SWIFT MODELLER: a Java based GUI for molecular modeling. |
| Q38375375 | Salt-bridge networks within globular and disordered proteins: characterizing trends for designable interactions |
| Q91641947 | Scavenging of hydroxyl, methoxy, and nitrogen dioxide free radicals by some methylated isoflavones |
| Q52371206 | Schiff base complexes that form sandwich compounds. |
| Q40421701 | Scorpion toxins prefer salt solutions |
| Q87055539 | Screening of different computational models for the preparation of sol-gel imprinted materials |
| Q92577992 | Screening of functional monomers and solvents for the molecular imprinting of paclitaxel separation: a theoretical study |
| Q50981931 | Screening of novel inhibitors targeting lactate dehydrogenase A via four molecular docking strategies and dynamics simulations. |
| Q38450547 | Scytonin, a novel cyanobacterial photoprotective pigment: calculations of Raman spectroscopic biosignatures |
| Q64007415 | Search for inhibitors of AminoAcyl-tRNA synthases by virtual click chemistry |
| Q101406226 | Search for optimal monomers for fabricating active layers in thin-film composite osmosis membranes by conceptual density functional theory |
| Q84587602 | Search for structures, potential energy surfaces, and stabilities of planar BnP(n = 1 ∼ 7) |
| Q30860321 | Searching for a new family of insensitive high explosives by introducing N hybridization and N-oxides into a cage cubane |
| Q51722869 | Second hyperpolarizability of delta shaped disubstituted acetylene complexes of beryllium, magnesium, and calcium. |
| Q58008943 | Sedimentation of Clusters of Spheres |
| Q44411792 | Segmental analysis of molecular surface electrostatic potentials: application to enzyme inhibition |
| Q91067380 | Segmented all-electron basis sets of triple zeta quality for the lanthanides: application to structure calculations of lanthanide monoxides |
| Q95331900 | Selected arylsulphonyl pyrazole derivatives as potential Chk1 kinase ligands-computational investigations |
| Q42032514 | Selective detection of cyanogen halides by BN nanocluster: a DFT study |
| Q53181069 | Selective oxidation of propylamine on oxygen-covered Au(111): a DFT study. |
| Q58195319 | Selectivity and activation of dopamine D3R from molecular dynamics |
| Q43252995 | Selectivity of Imidacloprid for fruit fly versus rat nicotinic acetylcholine receptors by molecular modeling |
| Q84241426 | Selectivity of labeled bromoethylamine for protein alkylation |
| Q84380018 | Self-assembled monolayers of oligosilane on the silicon (001) surface: molecular dynamics simulations |
| Q83264327 | Self-assembly of DNA on a gapped carbon nanotube |
| Q46288233 | Self-assembly of cationic surfactants on the carbon nanotube surface: insights from molecular dynamics simulations |
| Q88477546 | Self-assembly of single-wall carbon nanotubes during the cooling process of hot carbon gas |
| Q87366312 | Self-consistent field convergence for proteins: a comparison of full and localized-molecular-orbital schemes |
| Q33466919 | Self-stability of C60 nanocapsules with radio-iodide content and its interaction with calcium atoms |
| Q81424391 | Semi-empirical topological index: a tool for QSPR/QSAR studies |
| Q51037072 | Semi-empirical topological method for prediction of the gas chromatographic relative retention times of polybrominated diphenyl ethers (PBDEs). |
| Q99602916 | Sensing and monitoring of edifenphos molecules based on the quantum chemical approach |
| Q43856817 | Sensing behavior of Al-rich AlN nanotube toward hydrogen cyanide. |
| Q51615100 | Sensitivity and the available free space per molecule in the unit cell. |
| Q57022265 | Sensor applications of polypyrrole for oxynitrogen analytes: a DFT study |
| Q85654250 | Separation of a heavy metal from water through a membrane containing boron nitride nanotubes: molecular dynamics simulations |
| Q51035953 | Sequence analysis and rule development of predicting protein stability change upon mutation using decision tree model. |
| Q43156883 | Sequence analysis, in silico modeling and docking studies of caffeoyl CoA-O-methyltransferase of Populus trichopora |
| Q95561092 | Sequence and 3D structure based analysis of TNT degrading proteins in Arabidopsis thaliana |
| Q43018409 | Sequence and structural investigation of a novel psychrophilic α-amylase from Glaciozyma antarctica PI12 for cold-adaptation analysis |
| Q84890983 | Sequence selectivity of azinomycin B in DNA alkylation and cross-linking: a QM/MM study |
| Q98652989 | Sequence-based protein structure optimization using enhanced simulated annealing algorithm on a coarse-grained model |
| Q39003562 | Sequential metalation of benzene: electronic, bonding, magnetotropic and spectroscopic properties of coinage metalated benzenes studied by DFT. |
| Q85843371 | Shape entropy's response to molecular ionization |
| Q90873979 | Shedding light on the electronic structure of [Ru(η6-C16H16)(NH3)3]2+ complex: a computational insight |
| Q90951560 | Shielding cone behavior in the spherical aromatic He@C606-: origin of the record for the most shielded encapsulated 3He nucleus and comparison to He@C706 |
| Q50513333 | Si-doped graphene: an ideal sensor for NO- or NO2-detection and metal-free catalyst for N2O-reduction. |
| Q51660366 | Sigma- and pi- electron structure of aza-azoles. |
| Q80814439 | Sigma-hole bonding between like atoms; a fallacy of atomic charges |
| Q80657868 | Sigma-hole bonding: molecules containing group VI atoms |
| Q92027744 | Sigma-holes from iso-molecular electrostatic potential surfaces |
| Q44795611 | Signal mass and Ca²⁺ kinetics in local calcium events: a modeling study. |
| Q43724381 | Signals of LOV1: a computer simulation study on the wildtype LOV1-domain of Chlamydomonas reinhardtii and its mutants |
| Q39490921 | Silicon-doping in carbon nanotubes: formation energies, electronic structures, and chemical reactivity |
| Q87532843 | Silver- and gold-mediated nucleobase bonding |
| Q48538413 | Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds. |
| Q44455629 | Simple and accurate correlation of experimental redox potentials and DFT-calculated HOMO/LUMO energies of polycyclic aromatic hydrocarbons |
| Q85326295 | Simple benzene derivatives adsorption on defective single-walled carbon nanotubes: a first-principles van der Waals density functional study |
| Q51574910 | Simulated Q-annealing: conformational search with an effective potential. |
| Q88779852 | Simulating the unimolecular decomposition pathways of cyclotrimethylnitramine (RDX) : Decomposition pathways of RDX |
| Q85282558 | Simulation and experimental analysis of nanoindentation and mechanical properties of amorphous NiAl alloys |
| Q48144150 | Simulation of NMR chemical shifts in heterocycles: a method evaluation. |
| Q87723988 | Simulation of carbon nanotube welding through Ar bombardment |
| Q44923102 | Simulation of homology models for the extracellular domains (ECD) of ErbB3, ErbB4 and the ErbB2-ErbB3 complex in their active conformations |
| Q34477006 | Simulation of laser radiation effects on low dimensionality structures |
| Q43298986 | Simulation of structural and functional properties of mevalonate diphosphate decarboxylase (MVD). |
| Q44082379 | Simulation on the structure of pig liver esterase |
| Q47973176 | Simulations and experimental investigations of the competitive adsorption of CH4 and CO2 on low-rank coal vitrinite |
| Q33379641 | Simulations of a specific inhibitor of the dishevelled PDZ domain |
| Q45098542 | Simulations on the possibility of formation of complexes between fluorouracil drug and cucurbit[n]urils: ab initio van der Waals DFT study |
| Q53539139 | Simultaneous interactions of pyrimidine ring with BeF2 and BF3 in BeF2⋅⋅⋅X-Pyr⋅⋅⋅BF3 complexes: non-cooperativity. |
| Q50487353 | Single crystal architecture and absorption spectra of octathio[8]circulene and sym-tetraselenatetrathio[8]circulene: QTAIM and TD-DFT approach. |
| Q44333755 | Single-molecular diodes based on opioid derivatives |
| Q93132834 | Single-walled carbon nanotubes in tetrahydrofuran solution: microsolvation from first-principles calculations |
| Q44638810 | Singular value decomposition analysis of the torsional angles of dopamine reuptake inhibitor GBR 12909 analogs: effect of force field and charges |
| Q43255151 | Site-directed fragment-based generation of virtual sialic acid databases against influenza A hemagglutinin. |
| Q89533753 | Site-directed mutations of anti-amantadine scFv antibody by molecular dynamics simulation: prediction and validation |
| Q47351271 | Size and chain length effects on structural behaviors of biphenylcyclohexane-based liquid crystal nanoclusters by a coarse-grained model. |
| Q47429242 | Size dependent structural, electronic, and magnetic properties of Sc(N) (N=2-14) clusters investigated by density functional theory |
| Q47172099 | Size extensivity of elastic properties of alkane fragments. |
| Q87354686 | Small cobalt clusters encapsulated inside Si₃₀C₃₀ nanocages: electronic and magnetic properties |
| Q40908506 | Small copper-doped silicon clusters CuSin (n = 4-10) and their anions: structures, thermochemistry, and electron affinities |
| Q87513392 | Sodium binding to hH3R and hH 4R--a molecular modeling study |
| Q87828029 | Sodium-ion electrolytes based on ionic liquids: a role of cation-anion hydrogen bonding |
| Q48244453 | Software to obtain accurate Gaussian expansions for a wide range of radial functions. |
| Q92890801 | Solid state NMR and computational studies on cyclopentadienyl lithium |
| Q57018432 | Solvation Effects on the Conformational Behaviour of Gellan and Calcium Ion Binding to Gellan Double Helices |
| Q83738718 | Solvation counteracts coulombic repulsion in the binding of two cations to a model hexapeptide |
| Q84510621 | Solvation free energies of glutamate and its metal complexes: a computer simulation study |
| Q85360556 | Solvation of the fluorine containing anions and their lithium salts in propylene carbonate and dimethoxyethane |
| Q40130264 | Solvation of the morpholinium cation in acetonitrile. Effect of an anion |
| Q37639224 | Solvatochromic effect in absorption and emission spectra of star-shaped bipolar derivatives of 1,3,5-triazine and carbazole. A time-dependent density functional study. |
| Q30375090 | Solvent accessible surface area approximations for rapid and accurate protein structure prediction. |
| Q84119563 | Solvent effect on cation-π interactions with Al3+ |
| Q39905819 | Solvent effect on molecular structure, IR spectra, thermodynamic properties and chemical stability of zoledronic acid: DFT study |
| Q48045137 | Solvent effect on the degree of (a)synchronicity in polar Diels-Alder reactions from the perspective of the reaction force constant analysis. |
| Q87281769 | Solvent effects on polarizability and hyperpolarizability of spirobifluorene derivative |
| Q53795101 | Solvent effects on the structures and vibrational features of zwitterionic dipeptides: L-diglycine and L-dialanine. |
| Q46170331 | Solvent impact on the aromaticity of benzene analogues: implicit versus explicit solvent approach |
| Q47696164 | Some insights into the binding mechanism of Aurora B kinase gained by molecular dynamics simulation |
| Q53670140 | Some insights into the binding mechanism of the GABAA receptor: a combined docking and MM-GBSA study. |
| Q86620304 | Some molecular/crystalline factors that affect the sensitivities of energetic materials: molecular surface electrostatic potentials, lattice free space and maximum heat of detonation per unit volume |
| Q43162256 | Some physicochemical properties of the antitumor drug thiotepa and its metabolite tepa as obtained by density functional theory (DFT) calculations |
| Q85320939 | Specific distributions of anions and cations of an ionic liquid through confinement between graphene sheets |
| Q85427661 | Specificities of boron disubstituted sumanenes |
| Q98900768 | Spectral analysis and detailed quantum mechanical investigation of some acetanilide analogues and their self-assemblies with graphene and fullerene |
| Q50648368 | Spectroscopic and nonlinear optical properties of new chalcone fluorescent probes for bioimaging applications: a theoretical and experimental study. |
| Q87557172 | Spectroscopic and quantum mechanical investigation of N,N'-bisarylmalonamides: solvent and structural effects |
| Q46471977 | Spectroscopic characteristics of the micro-environmentally induced H-bond transformation in anil-type species: experimental and theoretical study |
| Q45301759 | Spectroscopic investigation and hydrogen-bonding analysis of triazinones |
| Q50496920 | Spectroscopic investigations and hydrogen bond interactions of 8-aza analogues of xanthine, theophylline and caffeine: a theoretical study. |
| Q99602921 | Spherical harmonics representation of the potential energy surface for the H2⋯H2 van der Waals complex |
| Q39171191 | Spherical tensor multipolar electrostatics and smooth particle mesh Ewald summation: a theoretical study |
| Q91430426 | Spin polarization in graphene nanoribbons functionalized with nitroxide |
| Q47387994 | Spin states of Mn(III) meso-tetraphenylporphyrin chloride assessed by density functional methods. |
| Q87092319 | Spin-flip reactions of Zr + C2H6 researched by relativistic density functional theory |
| Q51068073 | Spin-orbit splitting for inner-shell 2p states. |
| Q47270897 | Stability and donor-acceptor bond in dinuclear organometallics CpM1-M2Cl3 (M1, M2 = B, Al, Ga, In; Cp = η 5-C5H5). |
| Q46381128 | Stability and electronic properties of 3D covalent organic frameworks. |
| Q46369235 | Stability and electronic properties of praseodymium-doped silicon clusters PrSin (n = 12-21). |
| Q44329055 | Stability and isomerization of complexes formed by metal ions and cytosine isomers in aqueous phase |
| Q38904402 | Stability and molecular properties of the boron-nitrogen alternating analogs of azulene and naphthalene: a computational study |
| Q47844718 | Stability and properties of the two-dimensional hexagonal boron nitride monolayer functionalized by hydroxyl (OH) radicals: a theoretical study |
| Q92160719 | Stability conditions of armchair graphene nanoribbon bipolarons |
| Q53481933 | Stability of rolled-up GaAs nanotubes. |
| Q44986144 | Stability of the thin partitioned carbon nanotubes. |
| Q86089671 | Stabilization of gold nanowires inside nanoaggregates of cyclo[8]thiophene, cyclo[8]selenophene, and cyclo[8]tellurophene: a theoretical study |
| Q51180586 | Stabilizing factors of the molecular structure in silicon-based peptidomimetics in gas-phase and water solution. Assessment of the correlation between different descriptors of hydrogen bond strength. |
| Q54705232 | Stacking and hydrogen bond interactions between adenine and gallic acid. |
| Q52725886 | Stacking interaction and its role in kynurenic acid binding to glutamate ionotropic receptors. |
| Q91472944 | State-specific electrostatic potential descriptors for estimating solvatochromic effects |
| Q37067345 | Statistical analysis of physical-chemical properties and prediction of protein-protein interfaces |
| Q91192837 | Statistical-like signature of molecular basis sets |
| Q39022804 | Steered molecular dynamics identifies critical residues of the Nodamura virus B2 suppressor of RNAi |
| Q47612284 | Steered molecular dynamics simulation of the binding of the bovine auxilin J domain to the Hsc70 nucleotide-binding domain |
| Q46161037 | Steered molecular dynamics simulation of the binding of the β2 and β3 regions in domain-swapped human cystatin C dimer |
| Q39905814 | Stereochemistry and spectroscopic analysis of bis-Betti base derivatives of 2,3-dihydroxynaphthalene |
| Q51109256 | Stereodynamic study of the reaction H(²S) + ClO(²Π) → HO(²Π) + Cl(²P) via quasi-classical trajectory calculations. |
| Q39358960 | Stereoselectivity of chalcone isomerase with chalcone derivatives: a computational study |
| Q39238812 | Stimulation of N--glycoside transfer in deoxythymidine glycol: mechanism of the initial step in base excision repair |
| Q41491149 | Stochastic and empirical models of the absolute asymmetric synthesis by the Soai-autocatalysis. |
| Q51362509 | Stochastic simulation of structural properties of natively unfolded and denatured proteins. |
| Q48043985 | Strain-induced electronic band convergence: effect on the Seebeck coefficient of Mg2Si for thermoelectric applications. |
| Q47191606 | Strained zigzag graphene nanoribbon devices with vacancies as perfect spin filters |
| Q91289184 | Strategy for chemically riveting catenated nitrogen chains |
| Q48061345 | Strategy for designing stable and powerful nitrogen-rich high-energy materials by introducing boron atoms. |
| Q101406339 | Strengthening mechanisms of graphene in copper matrix nanocomposites: A molecular dynamics study |
| Q84942491 | Stress-induced activation of decomposition of organic explosives: a simple way to understand |
| Q51431947 | Structural Insight for Roles of DR5 Death Domain Mutations on Oligomerization of DR5 Death Domain-FADD Complex in the Death-Inducing Signaling Complex Formation: A Computational Study. |
| Q94565598 | Structural analyses and force fields comparison for NACore (68-78) and SubNACore (69-77) fibril segments of Parkinson's disease |
| Q42006225 | Structural analysis and molecular dynamics simulations of novel δ-endotoxin Cry1Id from Bacillus thuringiensis to pave the way for development of novel fusion proteins against insect pests of crops |
| Q45953721 | Structural analysis and the effect of cyclo(His-Pro) dipeptide on neurotoxins--a dynamics and density functional theory study. |
| Q54646595 | Structural analysis of human CCR2b and primate CCR2b by molecular modeling and molecular dynamics simulation. |
| Q51620139 | Structural analysis of natural killer cell receptor protein 1 (NKR-P1) extracellular domains suggests a conserved long loop region involved in ligand specificity. |
| Q46074899 | Structural analysis of secretory phospholipase A2 from Clonorchis sinensis: therapeutic implications for hepatic fibrosis |
| Q44443624 | Structural analysis of the functional influence of the surface peptide Gtf-P1 on Streptococcus mutans glucosyltransferase C activity. |
| Q91659603 | Structural and barrier properties of the skin ceramide lipid bilayer: a molecular dynamics simulation study |
| Q53149557 | Structural and chemical basis for enhanced affinity to a series of mycobacterial thymidine monophosphate kinase inhibitors: fragment-based QSAR and QM/MM docking studies. |
| Q84330028 | Structural and docking studies of Leucaena leucocephala Cinnamoyl CoA reductase |
| Q91324761 | Structural and dynamic characterization of human Wnt2-Fzd7 complex using computational approaches |
| Q38416432 | Structural and dynamical properties of Li+-dibenzo-18-crown-6(DB18C6) complex in pure solvents and at the aqueous-organic interface |
| Q46364671 | Structural and dynamical studies of all-trans and all-cis cyclo[(1R,3S)-gamma-Acc-Gly]3 peptides |
| Q46161422 | Structural and electronic properties of 4H-cyclopenta[2,1-b,3;4-b']dithiophene S-oxide (BTO) derivatives with an S, S=O, O, SiH2, or BH2 bridge: semi-empirical and DFT study |
| Q84660081 | Structural and electronic properties of Z isomers of (4α→6´´,2α→O→1´´)-phenylflavans substituted with R = H, OH and OCH₃ calculated in aqueous solution with PCM solvation model |
| Q91955893 | Structural and electronic properties of a CN fullerene with N = 20, 60, 80, 180, and 240 |
| Q40853239 | Structural and electronic properties of an [(Al2O3)4](+) cluster |
| Q90703062 | Structural and electronic properties of nanosize semiconductor HfSin0/-/2- (n = 6-16) material: a double-hybrid density functional theory investigation |
| Q46204043 | Structural and electronic study of iron-based dye sensitizers for solar cells using DFT/TDDFT. |
| Q51076209 | Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rh(n), Rh(n)(+), Rh(n)(-) ; n = 10-13]. |
| Q43065172 | Structural and energetic consequences of oxidation of d(ApGpGpGpTpT) telomere repeat unit in complex with TRF1 protein |
| Q46170325 | Structural and energetic heterogeneities of canonical and oxidized central guanine triad of B-DNA telomeric fragments |
| Q46970775 | Structural and energetic insights into sequence-specific interaction in DNA-drug recognition: development of affinity predictor and analysis of binding selectivity |
| Q38315501 | Structural and energetic properties of canonical and oxidized telomeric complexes studied by molecular dynamics simulations |
| Q88208847 | Structural and functional alterations of myoglobin by glucose-protein interactions |
| Q48262560 | Structural and functional aspects of decorsin and its analog as recognized by integrin αIIbβ3. |
| Q46486615 | Structural and functional characterization of AtPTR3, a stress-induced peptide transporter of Arabidopsis. |
| Q50016863 | Structural and functional characterization of the Vindoline biosynthesis pathway enzymes of Catharanthus roseus. |
| Q30336122 | Structural and functional characterization of the human CCR5 receptor in complex with HIV gp120 envelope glycoprotein and CD4 receptor by molecular modeling studies |
| Q88606313 | Structural and inhibition analysis of novel sulfur-rich 2-mercaptobenzothiazole and 1,2,3-triazole ligands against Mycobacterium tuberculosis DprE1 enzyme |
| Q104752702 | Structural and mechanical properties of antimonene monolayers doped with transition metals: a DFT-based study |
| Q50884428 | Structural and phylogenetic basis for the classification of group III phospholipase A2. |
| Q93119500 | Structural approaches for the DNA binding motifs prediction in Bacillus thuringiensis sigma-E transcription factor (σETF) |
| Q43263501 | Structural basis for decreased affinity of Emodin binding to Val66-mutated human CK2 alpha as determined by molecular dynamics |
| Q39142231 | Structural basis of valmerins as dual inhibitors of GSK3β/CDK5. |
| Q84550825 | Structural change from doping the gold cluster |
| Q87082387 | Structural changes of a sodium dodecyl sulfate (SDS) micelle induced by alcohol molecules |
| Q85328865 | Structural characteristics of liquid nitromethane at the nanoscale confinement in carbon nanotubes |
| Q91559431 | Structural characterization and heterologous expression of a new cyt gene cloned from Bacillus thuringiensis |
| Q86096042 | Structural characterization of the (MeSH)4 potential energy surface |
| Q30165315 | Structural characterization of the catalytic domain of the human 5-lipoxygenase enzyme |
| Q48195391 | Structural dependence of MEH-PPV chromism in solution. |
| Q47588107 | Structural determinants of benzodiazepinedione/peptide-based p53-HDM2 inhibitors using 3D-QSAR, docking and molecular dynamics |
| Q52731174 | Structural determinants of imidacloprid-based nicotinic acetylcholine receptor inhibitors identified using 3D-QSAR, docking and molecular dynamics. |
| Q46515345 | Structural determination of complex natural products by quantum mechanical calculations of (13)C NMR chemical shifts: development of a parameterized protocol for terpenes |
| Q85575855 | Structural elucidation of supramolecular alpha-cyclodextrin dimer/aliphatic monofunctional molecules complexes |
| Q45207785 | Structural evidence for lack of inhibition of fish goose-type lysozymes by a bacterial inhibitor of lysozyme |
| Q87423361 | Structural evolution of five-fold twins during the solidification of Fe5601 nanoparticle: a molecular dynamics simulation |
| Q41981074 | Structural flexibility of 4,4'-methylene diphenyl diisocyanate (4,4'-MDI): evidence from first principles calculations |
| Q34218351 | Structural insights into human GPCR protein OA1: a computational perspective. |
| Q54503142 | Structural insights into interacting mechanism of ID1 protein with an antagonist ID1/3-PA7 and agonist ETS-1 in treatment of ovarian cancer: molecular docking and dynamics studies. |
| Q51085117 | Structural insights into ligand binding of PGRP1 splice variants in Chinese giant salamander (Andrias davidianus) from molecular dynamics and free energy calculations. |
| Q35233145 | Structural insights into selective agonist actions of tamoxifen on human estrogen receptor alpha |
| Q82437703 | Structural insights into the effect of isonucleosides on B-DNA duplexes using molecular-dynamics simulations |
| Q82758078 | Structural model of an antistasin/notch-like fusion protein from the cocoon wall of the aquatic leech, Theromyzon tessulatum |
| Q40098219 | Structural models of CFTR-AMPK and CFTR-PKA interactions: R-domain flexibility is a key factor in CFTR regulation |
| Q38628012 | Structural phase transition of BeTe: an ab initio molecular dynamics study |
| Q47197321 | Structural phase transition of CdTe: an ab initio study |
| Q83499039 | Structural phase transition of SnSe under uniaxial stress and hydrostatic pressure: an ab initio study |
| Q43024113 | Structural prediction of a novel laminarinase from the psychrophilic Glaciozyma antarctica PI12 and its temperature adaptation analysis |
| Q54536177 | Structural requirements of pyrimidine, thienopyridine and ureido thiophene carboxamide-based inhibitors of the checkpoint kinase 1: QSAR, docking, molecular dynamics analysis. |
| Q38384318 | Structural signatures of DRD4 mutants revealed using molecular dynamics simulations: Implications for drug targeting |
| Q91244125 | Structural stability and buckling analysis of a series of carbon nanotorus using molecular dynamics simulations |
| Q82907056 | Structural studies of biologically active glycosylated polyamidoamine (PAMAM) dendrimers |
| Q46222208 | Structural studies of shikimate dehydrogenase from Bacillus anthracis complexed with cofactor NADP. |
| Q91860753 | Structural study to analyze the DNA-binding properties of DsrC protein from the dsr operon of sulfur-oxidizing bacterium Allochromatium vinosum |
| Q86640601 | Structural transitions in mixed ternary noble gas clusters |
| Q82887263 | Structural, IR, and EPR studies of the bis(methoxyacetato)diaquo-copper(II) complex |
| Q82834704 | Structural, electronic and magnetic effects of Al-doped niobium clusters: a density functional theory study |
| Q51462405 | Structural, electronic, and elastic properties of K-As compounds: a first principles study. |
| Q94597242 | Structural, electronic, and energetic investigations of acrolein adsorption on B36 borophene nanosheet: a dispersion-corrected DFT insight |
| Q88140190 | Structural, electronic, and magnetic properties of the Fe-doped GaP nanotubes |
| Q103013414 | Structural, electronic, and optical properties of the gallium nitride semiconductor by means of the FP-LAPW method |
| Q93089499 | Structural, electronic, optical, and thermodynamic properties of hydrochlorinated Janus graphene: a first-principle study |
| Q91214283 | Structural, energetic, and vibrational properties of the homodimers of the silyl, germyl, and stannyl halides, (MH3X)2 (M = Si, Ge, Sn; X = F, Cl, Br, I) |
| Q84983883 | Structural, mechanical and electronic properties of nano-fibriform silica and its organic functionalization by dimethyl silane: a SCC-DFTB approach |
| Q47691931 | Structural, mechanical properties, and vibrational spectra of LLM-105 under high pressures from a first-principles study |
| Q53798715 | Structural-topological preferences and protonation sequence of aliphatic polyamines: a theoretical case study of tetramine trien. |
| Q87970673 | Structural/electronic properties and reaction energies of a series of mono- and bis-uranyl dihalides equatorially coordinated by N/O ligands |
| Q46443778 | Structure analysis of hydrotalcite intercalated with pyrenetetrasulfonate; experiments and molecular modelling. |
| Q52020415 | Structure analysis of montmorillonite intercalated with rhodamine B: modeling and experiment. |
| Q92972291 | Structure and bonding in triorganotin chlorides: a perspective from energy decomposition analysis |
| Q61857903 | Structure and bonding of methyl alkali metal molecules |
| Q112586771 | Structure and dynamics analysis of multi-domain putative β-1,4-glucosidase of family 3 glycoside hydrolase (PsGH3) from Pseudopedobacter saltans |
| Q45186088 | Structure and dynamics of Candida rugosa lipase: the role of organic solvent. |
| Q33548390 | Structure and dynamics of human vimentin intermediate filament dimer and tetramer in explicit and implicit solvent models. |
| Q50176637 | Structure and dynamics of solvated hydrogenoxalate and oxalate anions: a theoretical study. |
| Q33431966 | Structure and dynamics of the influenza A M2 channel: a comparison of three structures |
| Q50016887 | Structure and dynamics of the peptide strand KRFK from the thrombospondin TSP-1 in water. |
| Q84590133 | Structure and electronic absorption spectra of nematogenic alkoxycinnamic acids - a comparative study based on semiempirical and DFT methods |
| Q87289861 | Structure and electronic properties of (+)-catechin: aqueous solvent effects |
| Q50544153 | Structure and electronic properties of Alq3 derivatives with electron acceptor/donor groups at the C4 positions of the quinolate ligands: a theoretical study. |
| Q52765940 | Structure and electronic properties of azadirachtin. |
| Q89612457 | Structure and electronic spectra of neutral and protonated forms of anticonvulsant drug lamotrigine |
| Q47955790 | Structure and energetics of small iron clusters |
| Q90896771 | Structure and function prediction of arsenate reductase from Deinococcus indicus DR1 |
| Q38798163 | Structure and functional dynamics characterization of the ion channel of the human respiratory syncytial virus (hRSV) small hydrophobic protein (SH) transmembrane domain by combining molecular dynamics with excited normal modes |
| Q46982083 | Structure and functional features of olive pollen pectin methylesterase using homology modeling and molecular docking methods |
| Q46111662 | Structure and localisation of drug binding sites on neurotransmitter transporters. |
| Q54571750 | Structure and properties of alizarin complex formed with alkali metal hydroxides in methanol solution. |
| Q46978021 | Structure and spectral characteristics of diquat-cucurbituril complexes from density functional theory |
| Q51605070 | Structure and stability of kaolinite/TiO2 nanocomposite: DFT and MM computations. |
| Q83318525 | Structure and stability of neutral polyoxometalate cages: (Mo2O6)m (m=1-13) |
| Q89414394 | Structure and stability of propellane-like E[Formula: see text] |
| Q39144700 | Structure guided inhibitor designing of CDK2 and discovery of potential leads against cancer |
| Q30355728 | Structure of Patt1 human proapoptotic histone acetyltransferase |
| Q43536932 | Structure of dipeptides having N-terminal selenocysteine residues: a DFT study in gas and aqueous phase |
| Q46466892 | Structure of glutathione S-transferase of the filarial parasite Wuchereria bancrofti: a target for drug development against adult worm |
| Q82072072 | Structure of the complex between Mucor pusillus pepsin and the key domain of κ-casein for site-directed mutagenesis: a combined molecular modeling and docking approach |
| Q39678484 | Structure prediction and binding sites analysis of curcin protein of Jatropha curcas using computational approaches. |
| Q51966654 | Structure prediction of a multi-domain EF-hand Ca2+ binding protein by PROPAINOR. |
| Q87413019 | Structure, aromaticity, stability, and energetic performance of the analogues and derivatives of s-heptazine |
| Q57057824 | Structure, electronic properties, and NBO and TD-DFT analyses of nickel(II), zinc(II), and palladium(II) complexes based on Schiff-base ligands |
| Q92887660 | Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters |
| Q86115857 | Structure, vibrational, and optical properties of platinum cluster: a density functional theory approach |
| Q93047672 | Structure-activity relationship of tacrine and its analogues in relation to inhibitory activity against Alzheimer's disease |
| Q28261958 | Structure-based 3D-QSAR studies on thiazoles as 5-HT3 receptor antagonists |
| Q43216277 | Structure-based and shape-complemented pharmacophore modeling for the discovery of novel checkpoint kinase 1 inhibitors |
| Q45833697 | Structure-based approach to the design of BakBH3 mimetic peptides with increased helical propensity. |
| Q30010234 | Structure-based characterization of the binding of peptide to the human endophilin-1 Src homology 3 domain using position-dependent noncovalent potential analysis |
| Q54265529 | Structure-based design of diverse inhibitors of Mycobacterium tuberculosis N-acetylglucosamine-1-phosphate uridyltransferase: combined molecular docking, dynamic simulation, and biological activity. |
| Q42716844 | Structure-based design of nitrogen-linked macrocyclic kinase inhibitors leading to the clinical candidate SB1317/TG02, a potent inhibitor of cyclin dependant kinases (CDKs), Janus kinase 2 (JAK2), and Fms-like tyrosine kinase-3 (FLT3). |
| Q97533168 | Structure-based discovery of small molecule APC-Asef interaction inhibitors: In silico approaches and molecular dynamics simulations |
| Q92828674 | Structure-based exploration of an allosteric binding pocket in the NTS1 receptor using bitopic NT(8-13) derivatives and molecular dynamics simulations |
| Q42141891 | Structure-based functional inference of hypothetical proteins from Mycoplasma hyopneumoniae |
| Q92575905 | Structure-based identification of potent VEGFR-2 inhibitors from in vivo metabolites of a herbal ingredient |
| Q84708079 | Structure-based in-silico rational design of a selective peptide inhibitor for thymidine monophosphate kinase of mycobacterium tuberculosis |
| Q44666982 | Structure-based method for analyzing protein-protein interfaces |
| Q36057287 | Structure-based virtual screening of hypothetical inhibitors of the enzyme longiborneol synthase-a potential target to reduce Fusarium head blight disease. |
| Q95801432 | Structure-cytotoxicity relationships for a series of HEPT derivatives |
| Q83290186 | Structure-olfactive threshold relationships for pyrazine derivatives |
| Q44735748 | Structure-property relationships for three indoline dyes used in dye-sensitized solar cells: TDDFT study of visible absorption and photoinduced charge-transfer processes |
| Q52012673 | Structure-toxicity relationships study of a series of organophosphorus insecticides. |
| Q80430232 | Structures and aromaticity of Cationic closo-BnHn-3(CO)3+ (n = 5-12) |
| Q83707070 | Structures and aromaticity of X(2)Y(2)(-) (X = C, Si, Ge and Y = N, P, As) anions |
| Q87518377 | Structures and electro-optical properties of Möbius [n]Cyclacenes[13-18]: a theoretical study |
| Q82773455 | Structures and electron affinities of triatomic molecules consisting of Al, P and X (X = B, Al, Ga; C, Si, Ge; N, P, As; O, S and Se) |
| Q43166494 | Structures and energies of the radicals and anions generated from chlorpyrifos |
| Q46684771 | Structures and formation mechanisms of aquo/hydroxo oligomeric beryllium in aqueous solution: a density functional theory study |
| Q57398065 | Structures and magnetic properties of mono-doped fullerenes C59X n and C59X(6−n)− (X=B−, N+, P+, As+, Si): isoelectronic analogues of C60 and C60 6− |
| Q43562818 | Structures and stabilities of ScBn (n = 1-12) clusters: an ab initio investigation |
| Q47883379 | Structures and stabilities of naturally occurring cyclodextrins: a theoretical study of symmetrical conformers. |
| Q42033087 | Structures and stability of N13+ and N13- clusters |
| Q84596788 | Structures of Au/Pt bimetallic clusters: homogeneous or segregated? |
| Q34971946 | Structures of TraI in solution |
| Q46958941 | Structures of inclusion complexes of halogenbenzoic acids and alpha-cyclodextrin based on AM1 calculations |
| Q93384649 | Structures of the neutral and positively charged forms of the 4,4',4″-tris(N,N-phenyl-3-methylphenylamino)triphenylamine (m-MTDATA) molecule and its dimer, and charge localization in the corresponding cationic species |
| Q45558824 | Structures, energies and bonding in neutral and charged Li microclusters |
| Q91656858 | Structures, intermolecular interactions, and chemical hardness of binary water-organic solvents: a molecular dynamics study |
| Q57165350 | Structures, spectroscopic and thermodynamic properties of U₂On (n = 0 ∼ 2, 4) molecules: a density functional theory study |
| Q46727138 | Structures, stability, and electronic properties of novel superalkali-halogen clusters. |
| Q84290431 | Studies of H4R antagonists using 3D-QSAR, molecular docking and molecular dynamics |
| Q41321762 | Studies of conformational changes of an arginine-binding protein from Thermotoga maritima in the presence and absence of ligand via molecular dynamics simulations with the coarse-grained UNRES force field |
| Q92288699 | Studies of hydrogen sulfide and ammonia adsorption on P- and Si-doped graphene: density functional theory calculations |
| Q46965244 | Studies of the interaction of tetramethylcucurbit[6]uril and 5,5'-dimethyl-2,2'-bipyridyl hydrochloride |
| Q83299592 | Studies on filarial GST as a target for antifilarial drug development-in silico and in vitro inhibition of filarial GST by substituted 1,4-naphthoquinones |
| Q84855283 | Studies on molecular structure and tautomerism of a vitamin B6 analog with density functional theory |
| Q86193424 | Studies on structures and electron affinities of the simplest alkyl dithio radicals and their anions with gaussian-3 theory and density functional theory |
| Q96232791 | Studies on the interfacial behavior of DPPC/DPPG mixed monolayers in the presence of fluoxetine |
| Q45323382 | Study of DNA base-Li doped SiC nanotubes in aqueous solutions: a computer simulation study |
| Q46521534 | Study of a ligand complexed with Cdk2/Cdk4 by computer simulation |
| Q44345678 | Study of a structurally similar kappa opioid receptor agonist and antagonist pair by molecular dynamics simulations. |
| Q44328705 | Study of deformation and shape recovery of NiTi nanowires under torsion |
| Q87404852 | Study of interaction of human serum albumin with curcumin by NMR and docking |
| Q45029263 | Study of interactions between Mycobacterium tuberculosis proteins: SigK and anti-SigK |
| Q91264484 | Study of molecular interactions by hydrogen bond of charged forms of makaluvamines and complex stability with H2O and glutamic acid (Glu Ac) by the theory of the functional of density (B3LYP) |
| Q96610770 | Study of p-(3-carboxy-1-adamantyl)-calix[4]arene with hydrogen bonds along the upper and lower rim by IR spectroscopy and DFT |
| Q47973961 | Study of protein complexes via homology modeling, applied to cysteine proteases and their protein inhibitors |
| Q84593206 | Study of ring influence and electronic response to proton transfer reactions. Reaction electronic flux analysis |
| Q44574131 | Study of semiconducting nanomaterials under pressure |
| Q47285833 | Study of structural and electronic origin of ambergris odor of some compounds |
| Q38936387 | Study of structural and transport properties of argon, krypton, and their binary mixtures at different temperatures. |
| Q94949020 | Study of structural, elastic, electronic, and vibrational properties of MRh2O4 (M = Cd and Zn) spinels: DFT-based calculations |
| Q91694883 | Study of the Wilcox torsion balance in solution for a Tröger's base derivative with hexyl-and heptyl substituents using a combined molecular mechanics and quantum chemistry approach |
| Q46559063 | Study of the aggregation mechanism of polyglutamine peptides using replica exchange molecular dynamics simulations |
| Q56342161 | Study of the antimalarial activity of 4-aminoquinoline compounds against chloroquine-sensitive and chloroquine-resistant parasite strains |
| Q51572890 | Study of the betulin molecule in a water environment; ab initio and molecular simulation calculations. |
| Q30843863 | Study of the chelating properties of Ge(OH)2 functionality as metal binding group for Zn2+ cation in simplified protease-like environments: a DFT analysis |
| Q87354779 | Study of the competitive mechanisms of cyclohexane dehydrogenation by gas-phase Ni2(+) cationic dimer: one-face dehydrogenation versus flip dehydrogenation |
| Q82770584 | Study of the influence of temperature on the dynamics of the catalytic cleft in 1,3-1,4-beta-glucanase by molecular dynamics simulations |
| Q51181955 | Study of the inhibition of cyclin-dependent kinases with roscovitine and indirubin-3'-oxime from molecular dynamics simulations. |
| Q84032407 | Study of the interaction between 8-azaguanine and bovine serum albumin using optical spectroscopy and molecular modeling methods |
| Q92388718 | Study of the pyrolysis of coals of different rank using the ReaxFF reactive force field |
| Q98625366 | Study of torsional strain effect on dynamic behavior of carbon nanotube thermal actuator |
| Q46643150 | Study on electronic structures and properties of neutral and charged arsenic sulfides [As n S3 ((-1,0,+1)), n =1-6] with the Gaussian-3 scheme |
| Q30352505 | Study on improving the selectivity of compounds that inhibit two PI3Ks (gamma and delta). |
| Q95643946 | Study on phonon spectra and heat capacities of CL-20/MTNP cocrystal and co-formers by density functional theory method |
| Q91498520 | Study on the Mechanical Properties of Rubber Asphalt by Molecular Dynamics Simulation |
| Q51182434 | Study on the anisotropic response of condensed-phase RDX under repeated stress wave loading via ReaxFF molecular dynamics simulation. |
| Q50075914 | Study on the computer-aided design of high energetic compounds based on the 1,2,3,4-tetrazine-1,3-dioxide frame. |
| Q46778878 | Study on the enantioselectivity inhibition mechanism of acetyl-coenzyme A carboxylase toward haloxyfop by homology modeling and MM-PBSA analysis |
| Q101406201 | Study on the halogen bond and π-π stacking interaction between fluoro substituted iodobenzene and pyrazine |
| Q86724486 | Study on the role of SBA-15 in the oxidative dehydrogenation of n-butane over vanadia catalyst using density functional theory |
| Q53325391 | Study on wrinkling in graphene under gradient shear by molecular dynamics simulation. |
| Q104796486 | Study the adsorption process of 5-Fluorouracil drug on the pristine and doped graphdiyne nanosheet |
| Q58566417 | Studying the chemical reactivity properties of the target tumor-environment tripeptides NGR (asparagine-glycine-arginine) and RGD (arginine-glycine-aspartic acid) in their interactions with tamoxifen through conceptual density functional theory |
| Q54667185 | Studying the mechanism that enables paullones to selectively inhibit glycogen synthase kinase 3 rather than cyclin-dependent kinase 5 by molecular dynamics simulations and free-energy calculations. |
| Q81099567 | Studying the structural properties of polyalanine and polyglutamine peptides |
| Q93201738 | Substituent control of photophysical properties for excited-state intramolecular proton transfer (ESIPT) of o-LHBDI derivatives: a TD-DFT investigation |
| Q88868093 | Substituent effect of the stacking interaction between carbon monoxide and benzene |
| Q87404848 | Substituent effects in 1-nitro-4-substituted bicyclo[2.2.2]octane derivatives: inductive or field effects? |
| Q42822575 | Substituent effects in hydrogen bonding: DFT and QTAIM studies on acids and carboxylates complexes with formamide |
| Q85260952 | Substituent effects on cooperativity of pnicogen bonds |
| Q50509032 | Substituent effects on geometric and electronic properties of iron tetraphenylporphyrin: a DFT investigation. |
| Q88091616 | Substituent effects on molecular properties of dicarba-closo-dodecarborane derivatives |
| Q47646082 | Substituent effects on the croconate dyes in dye sensitized solar cell applications: a density functional theory study |
| Q47549374 | Substituent effects on the electronic structures and nonlinear optical properties of Li-doped nano-carbon bowl |
| Q43409827 | Substituent effects on the properties of fluorene-thieno[3,4-b]pyrazine derivatives for light-emitting applications |
| Q51615093 | Substituent effects on the properties of the hemi-bonded complexes (XH2P···NH2Y)(+) (X, Y=H, F, Cl, Br, NH2, CH3, OH). |
| Q96772136 | Substituted triazolo-triazine derivatives as energetic materials: a computational investigation and assessment |
| Q84091345 | Substitution, cooperative, and solvent effects on π pnicogen bonds in the FH(2)P and FH(2)As complexes |
| Q41380700 | Substrate binding and translocation of the serotonin transporter studied by docking and molecular dynamics simulations. |
| Q47966833 | Subtle.Nets.Finder: finely tuned interaction networks in DNA/RNA/protein complexes |
| Q87451046 | Sumanene and its adsorption properties towards CO, CO₂ and NH₃ molecules |
| Q86910511 | Summer talks in Santiago III--the Politzer Conference |
| Q85658697 | Superalkali atoms bonding to the phenalenyl radical: structures, intermolecular interaction and nonlinear optical properties |
| Q92160745 | Supercell calculations of the geometry and lattice energy of α-glycine crystal |
| Q81739876 | Superconductivity: small steps towards the "grand unification" |
| Q50589586 | Superimposition of protein structures with dynamically weighted RMSD. |
| Q45966197 | Support-vector-machine classification of linear functional motifs in proteins. |
| Q44059312 | Supramol--a program for structure analysis of intercalates using molecular simulations: the structure of VOPO4*C6H4O2. |
| Q41969878 | Supramolecular synthon pattern in solid clioquinol and cloxiquine (APIs of antibacterial, antifungal, antiaging and antituberculosis drugs) studied by ³⁵Cl NQR, ¹H-¹⁷O and ¹H-¹⁴N NQDR and DFT/QTAIM. |
| Q46314442 | Surface and interlayer structure of vermiculite intercalated with methyl viologen |
| Q97636983 | Surface dynamics of genomic DNAs upon lowering the pH, in the presence of graphene/AgNPs-based SERS detection platform |
| Q47658752 | Surfactant chain length and concentration influence on the interfacial tension of two immiscible model liquids: a coarse-grained approach |
| Q87451038 | Switching the conductance of a molecular junction using a proton transfer reaction |
| Q87019894 | Symmetric nested complexes of fullerenes |
| Q46678978 | Syn- and anti-conformations of 5'-deoxy- and 5'-O-methyl-uridine 2',3'-cyclic monophosphate |
| Q46443773 | Synchronous fluorescence determination and molecular modeling of 5-Aminosalicylic acid (5-ASA) interacted with human serum albumin |
| Q91363447 | Synergistic and antagonistic interplay between tetrel bond and pnicogen bond in complexes involving ring compounds |
| Q51720227 | Synergistic and diminutive effects between halogen bond and lithium bond in complexes involving aromatic compounds. |
| Q92717517 | Synergistic long-range effects of mutations underlie aggregation propensities of amylin analogues |
| Q42711627 | Synthesis and biological evaluation of cationic fullerene quinazolinone conjugates and their binding mode with modeled Mycobacterium tuberculosis hypoxanthine-guanine phosphoribosyltransferase enzyme |
| Q53616753 | Synthesis and theoretical studies on nitrogen-rich salts of bis[4-nitraminofurazanyl-3-azoxy]azofurazan (ADNAAF). |
| Q33227001 | Synthesis, DFT calculations, linear and nonlinear optical properties of binuclear phthalocyanine gallium chloride |
| Q89110411 | Synthesis, characterization, and NMR studies of 1,2,3-triazolium ionic liquids: a good perspective regarding cytotoxicity |
| Q86046944 | Synthesis, characterization, and computational study of a new dimethoxy-chalcone |
| Q98571026 | Synthesis, characterization, and computational study of a new heteroaryl chalcone |
| Q89898225 | Synthesis, characterization, and computational study of the supramolecular arrangement of a novel cinnamic acid derivative |
| Q51783647 | Synthesis, electronic, and spectral properties of novel geranylated chalcone derivatives: a theoretical and experimental study. |
| Q92849764 | Synthesis, spectroscopy, and theoretical calculations of some 2-thiohydantoin derivatives as possible new fungicides |
| Q43495405 | Synthetic and quantum chemical study on the regioselective addition of amines to methyl maleamate |
| Q51629223 | Systematic analysis of structural and spectroscopic properties of neptunimine (HN=NpH2) and plutonimine (HN=PuH2). |
| Q35476495 | Systematic assessment of accuracy of comparative model of proteins belonging to different structural fold classes |
| Q82969447 | Systematic characterization on electronic structures and spectra for a series of complexes, M(IDB)Cl2 (M = Mn, Fe, Co, Ni, Cu and Zn): a theoretical study |
| Q90046976 | Systematic study on the structures and properties of (Ag2S)n (n = 1-8) clusters |
| Q46145256 | TCNE-aniline charge transfer complex: ab initio and TDDFT investigations in gas phase |
| Q49721569 | TCNE-modified graphene as an adsorbent for N2O molecule: a DFT study. |
| Q48141731 | TD-DFT calculations and thermal effects on conformers of calmagite in protic solvents varying the degree of protonation. |
| Q39812528 | TD-DFT investigation of D-π-A organic dyes with thiophene moieties as π-spacers for use as sensitizers in DSSCs. |
| Q51115849 | TD-M06-2X insights into the absorption and emission spectra of dichlorvos and its molecularly imprinted recognition by methacrylic acid. |
| Q53798968 | TDDFT prediction of UV-vis absorption and emission spectra of tocopherols in different media. |
| Q91777807 | Tailoring the properties of manganocene: formation of magnetic superalkali/superhalogen |
| Q92259073 | Target prediction and antioxidant analysis on isoflavones of demethyltexasin: a DFT study |
| Q85843283 | Targeted molecular dynamics (TMD) of the full-length KcsA potassium channel: on the role of the cytoplasmic domain in the opening process |
| Q87354667 | Targeted studies on the interaction of nicotine and morin molecules with amyloid β-protein |
| Q30370942 | Targeting a cluster of arginine residues of neuraminidase to avoid oseltamivir resistance in influenza A (H1N1): a theoretical study. |
| Q40066916 | Targeting domain-III hinging of dengue envelope (DENV-2) protein by MD simulations, docking and free energy calculations. |
| Q34199067 | Targeting imidazoline site on monoamine oxidase B through molecular docking simulations. |
| Q96307816 | Tautomers of homophthalic anhydride in the ground and excited electronic states: analysis through energy, hardness and vibrational signatures |
| Q46378122 | Temperature dependence of the polarization and the dielectric constant near the paraelectric-ferroelectric transitions in BaTiO3. |
| Q90622431 | Tensile characteristics of carbene-functionalized CNTs subjected to physisorption of polymer chains: a molecular dynamics study |
| Q48640782 | Testing the CP-correction procedure with different DFT methods on H-bonding complexes of κ-carrabiose with water molecules. |
| Q47986757 | Testing the ability of rhodanine and 2, 4-thiazolidinedione to interact with the human pancreatic alpha-amylase: electron-density descriptors complement molecular docking, QM, and QM/MM dynamics calculations. |
| Q42210304 | Testing the sensitivities of noncognate inhibitors to varicella zoster virus thymidine kinase: implications for postherpetic neuralgia therapy with existing agents |
| Q45183942 | Tetracycline and its analogues as inhibitors of amyloid fibrils: searching for a geometrical pharmacophore by theoretical investigation of their conformational behavior in aqueous solution |
| Q83264331 | Tetraethylorthosilicate as molecular precursor to the formation of amorphous silica networks. A DFT-SCRF study of the base catalyzed hydrolysis |
| Q60997861 | Tetrahydroisoquinolines acting as dopaminergic ligands. A molecular modeling study using MD simulations and QM calculations |
| Q50230042 | Tetrahydroisoquinolines functionalized with carbamates as selective ligands of D2 dopamine receptor. |
| Q48047632 | The "sugar" coarse-grained DNA model. |
| Q58232166 | The 2(N+1)2 rule for spherical aromaticity: further validation |
| Q81195048 | The 3D structure of the defense-related rice protein Pir7b predicted by homology modeling and ligand binding studies |
| Q44386987 | The 3D structures of G-quadruplexes of HIV-1 integrase inhibitors: molecular dynamics simulations in aqueous solution and in the gas phase |
| Q90373856 | The C-terminal domain of M. tuberculosis ECF sigma factor I (SigI) interferes in SigI-RNAP interaction |
| Q87411862 | The CH3PH2 and CH3PH isomers: isomerization, hydrogen release, thermodynamic, and spectroscopy properties |
| Q86387957 | The CO oxidation mechanism on small Pd clusters. A theoretical study |
| Q44362552 | The Compressed Feature Matrix--a novel descriptor for adaptive similarity search |
| Q87016381 | The DFT local reactivity descriptors of α-tocopherol |
| Q86788285 | The DFT study on the reaction between benzaldehyde and 4-amine-4H-1,2,4-triazole and their derivatives as a source of stable hemiaminals and Schiff bases. Effect of substitution and solvation on the reaction mechanism |
| Q47929888 | The DFT-NEGF scrutiny of doped fullerene junctions |
| Q50460494 | The Effect of the different spin multiplicity on nonlinear optical properties of lithium decahydroborate dimers. |
| Q91953321 | The Feynman dispersion correction for MNDO extended to F, Cl, Br and I |
| Q92052094 | The Gaussian G4 structure, enthalpy, and free energy of formation of trans-dimethyl-, diethyl-, dipropyl-, and dibutylcyclopentanes |
| Q56993803 | The Genetic Algorithm Applied as a Modelling Tool to Predict the Fold of Small Proteins with Different Topologies |
| Q51524841 | The H2 dissociation on the BN, AlN, BP and AlP nanotubes: a comparative study. |
| Q50487090 | The HF-SCF energy of HIV-1 MNgp120 V3 hairpin loop conformers. |
| Q91255257 | The Hellmann-Feynman theorem: a perspective |
| Q60962525 | The Interplay of Angle Strain and Aromaticity: Molecular and Electronic Structures of [0 n ]Paracyclophanes |
| Q56336833 | The Molecular Mechanics of Quantized Valence Bonds |
| Q47737765 | The N2O activation by Rh5 clusters. A quantum chemistry study |
| Q90647634 | The Raman and IR vibration modes of metal pentazolate hydrates [Na(H2O)(N5)]·2H2O and [Mg(H2O)6(N5)2]·4H2O |
| Q53618237 | The X∙∙∙Au interactions in the CF₃X (X = Cl, Br)∙∙∙Au(n) (n = 2, 3, and 4) complexes. |
| Q50848362 | The addition reactions of germylenoid H2GeAlCl3 with ethylene: a theoretical investigation. |
| Q88760142 | The adsorption of NO, NH3, N2 on carbon surface: a density functional theory study |
| Q100296074 | The adsorption of chlorofluoromethane on pristine, and Al- and Ga-doped boron nitride nanosheets: a DFT, NBO, and QTAIM study |
| Q91308941 | The adsorption of human defensin 5 on bacterial membranes: simulation studies |
| Q45838581 | The adsorption of mercury-species on relaxed and rumpled CaO (0 0 1) surfaces investigated by density functional theory |
| Q46482228 | The anti-fibrillogenic activity of tetracyclines on PrP 106-126: a 3D-QSAR study |
| Q101045081 | The antioxidant capacity of an imidazole alkaloids family through single-electron transfer reactions |
| Q53656670 | The antiradical activity of some selected flavones and flavonols. Experimental and quantum mechanical study. |
| Q90140630 | The any particle molecular orbital/molecular mechanics approach |
| Q51641505 | The application of inverse Broyden's algorithm for modeling of crack growth in iron crystals. |
| Q49141212 | The assessment and application of an approach to noncovalent interactions: the energy decomposition analysis (EDA) in combination with DFT of revised dispersion correction (DFT-D3) with Slater-type orbital (STO) basis set. |
| Q85575869 | The average local ionization energy as a tool for identifying reactive sites on defect-containing model graphene systems |
| Q83970655 | The basic antioxidant structure for flavonoid derivatives |
| Q33576032 | The binding modes and binding affinities of artemisinin derivatives with Plasmodium falciparum Ca2+-ATPase (PfATP6). |
| Q30393867 | The binding properties of the H5N1 influenza virus neuraminidase as inferred from molecular modeling |
| Q87275997 | The bond force constant and bulk modulus of small fullerenes using density functional theory and finite element analysis |
| Q90895654 | The chalcogen bond in F2P(S)N⋅⋅⋅SX2, F2PNS⋅⋅⋅SX2, F2PSN⋅⋅⋅SX2 (X = F, Cl, Br, OH, CH3, NH2) complexes |
| Q51246620 | The charge mobilities in fused ring Oligothiophenes and their derivatives: influence of molecular structures. |
| Q43451408 | The competition of C-X⋯O=P halogen bond and π-hole⋯O=P bond between halopentafluorobenzenes C₆F₅X (X=F, Cl, Br, I) and triethylphosphine oxide |
| Q44421349 | The compressed feature matrix?a fast method for feature based substructure search |
| Q100765027 | The conformational change of Plukenetia conophora oil derivatives and their acidic resistance, intra-fragment interactions, stability in different solvent media |
| Q104695120 | The conversion of L-lysine into L-β-lysine: the role of 5'-deoxyadenosyl radical and water-a DFT study |
| Q50283309 | The cooperativity between hydrogen and halogen bond in the XY···HNC···XY (X, Y = F, Cl, Br) complexes. |
| Q46301753 | The crystal density of nitrogen cubane and other polynitrogen species |
| Q53491784 | The decomposition of alpha-aminophosphine oxides to phosphonic acid derivatives (PIII). |
| Q43341314 | The degradation mechanism of phenol induced by ozone in wastes system |
| Q43752994 | The density per particle can be used as the fundamental descriptor for systems with rapidly decaying external potentials |
| Q33569545 | The dependence on ammonia pretreatment of N-O activation by Co(II) sites in zeolites: a DFT and ab initio molecular dynamics study. |
| Q39739119 | The design of organic catalysis for epoxidation by hydrogen peroxide. |
| Q89612435 | The diffusion, structural relaxation, and fragility of [VIO2+][Tf2N-]2 ionic liquid |
| Q39523785 | The dopamine D2 receptor dimer and its interaction with homobivalent antagonists: homology modeling, docking and molecular dynamics |
| Q51715176 | The dual descriptor to measure local reactivity on Buckminster fullerenes: an analysis within the framework of conceptual DFT. |
| Q46601003 | The dynamic motion of a M (M = Ca, Yb) atom inside the C₇₄ (D₃h) cage: a relativistic DFT study |
| Q45060785 | The effect of C-vacancy on hydrogen storage and characterization of H2 modes on Ti functionalized C60 fullerene a first principles study |
| Q57798053 | The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6-4) dimer formation |
| Q92597210 | The effect of GGA functionals on the oxygen reduction reaction catalyzed by Pt(111) and FeN4 doped graphene |
| Q85335616 | The effect of HNS on the reinforcement of TNT crystal: a molecular simulation study |
| Q51575866 | The effect of Li doping on the nonlinear optical properties of [2.2]paracyclophane. |
| Q54673980 | The effect of Li+ on GSK-3 inhibition: molecular dynamics simulation. |
| Q51736505 | The effect of Stone-Wales defects and roughness degree on the lubricity of graphene on gold surfaces. |
| Q62000144 | The effect of a Pro28Thr point mutation on the local structure and stability of human galactokinase enzyme—a theoretical study |
| Q48548852 | The effect of a tightly bound water molecule on scaffold diversity in the computer-aided de novo ligand design of CDK2 inhibitors. |
| Q104789660 | The effect of an electric field on ion separation and water desalination using molecular dynamics simulations |
| Q84744753 | The effect of anchoring group number on molecular structures and absorption spectra of triphenylamine sensitizers: a computational study |
| Q43827890 | The effect of calciums on molecular motions of proteinase K. |
| Q57209868 | The effect of carbon-chain oxygenation in the carbon-carbon dissociation |
| Q38420787 | The effect of cross linking density on the mechanical properties and structure of the epoxy polymers: molecular dynamics simulation. |
| Q95833605 | The effect of different aromatic conjugated bridges on optoelectronic properties of diketopyrrolopyrrole-based donor materials for organic photovoltaics |
| Q33563883 | The effect of epigenetic modifications on the secondary structures and possible binding positions of the N-terminal tail of histone H3 in the nucleosome: a computational study |
| Q92946907 | The effect of group-substitution on the sensitization properties of alkynylrhenium(I) tricarbonyl diimine complexes adsorbed to TiO2(101) film surface: a theoretical study |
| Q55058924 | The effect of ligands on the thermal stability of sulfotransferases: a molecular dynamics simulation study. |
| Q47204966 | The effect of ring size on vibrational spectroscopy and hydrogen bonding properties for the complexes between small ring carbonyl compounds with HF and HCl: theoretical analysis |
| Q81381797 | The effect of salt concentration on DNA conformation transition: a molecular-dynamics study |
| Q87067287 | The effects of external electric field: creating non-zero first hyperpolarizability for centrosymmetric benzene and strongly enhancing first hyperpolarizability for non-centrosymmetric edge-modified graphene ribbon H2N-(3,3)ZGNR-NO2 |
| Q83246077 | The effects of light-induced reduction of the photosystem II reaction center |
| Q50216726 | The electronic mechanism ruling the dihydrogen bonds and halogen bonds in weakly bound systems of H3SiH···HOX and H 3SiH···XOH (X = F, Cl, and Br). |
| Q91558969 | The electronic origin of the ground state spectral features and excited state deactivation in cycloalkanones: the role of intermolecular H-bonding in neat and binary mixtures of solvents |
| Q46484207 | The electronic structure of the C2H4O...2HF tri-molecular heterocyclic hydrogen-bonded complex: a theoretical study |
| Q97549389 | The electronic structure of van der Waals heterostructures formed by the nanoflakes of black phosphorene with those of graphene and haeckelites: their complexes with Li |
| Q47321847 | The electronic transport properties of B40 fullerenes with chalcogens as anchor atoms |
| Q90356472 | The electrostatic embedding contribution to DFT calculations of ligand-amino acid residues interaction |
| Q47836084 | The encapsulated lithium effect on the first hyperpolarizability of C60Cl2 and C60F2. |
| Q88142174 | The encapsulation of the gemcitabine anticancer drug into grapheme nest: a theoretical study |
| Q40365788 | The environment of amide groups in protein-ligand complexes: H-bonds and beyond |
| Q51958539 | The ethylene/metal(0) and ethylene/metal(I) redox system: model ab initio calculations. |
| Q50993370 | The field theoretical study of chemical interaction in terms of the Rigged QED: new reactivity indices. |
| Q46800318 | The first intermediates in the bromination of bicyclo[3.3.1]nonylidenebicyclo[3.3.1]nonane, combination of experiments and theoretical results |
| Q53957355 | The formation of endo-complexes between calixarenes and amines--a reinvestigation. |
| Q53976804 | The functionalization of carbon nanotubes to enhance the efficacy of the anticancer drug paclitaxel: a molecular dynamics simulation study. |
| Q89604326 | The high covalence of metal-ligand bonds as stability limiting factor: the case of Rh(IX)O4+ and Rh(IX)NO3 |
| Q99729971 | The hybrid models, containing hydrolytic and electron-driven processes, in theoretical study of oxaliplatin biotransformation |
| Q89669567 | The hydrogen transfer reaction between the substance of triplet state thioxanthone and alkane with sp3 hybridization hydrogen |
| Q82887290 | The impact of Cu atoms on the reactivity of ZrO2 oligomers |
| Q84563002 | The impact of Trichoderma reesei Cel7A carbohydrate binding domain mutations on its binding to a cellulose surface: a molecular dynamics free energy study |
| Q55059194 | The impact of ligands on the structure and flexibility of sulfotransferases: a molecular dynamics simulation study. |
| Q50870363 | The impact of position and number of methoxy group(s) to tune the nonlinear optical properties of chalcone derivatives: a dual substitution strategy. |
| Q40352619 | The impact of viral RNA on the association free energies of capsid protein assembly: bacteriophage MS2 as a case study |
| Q82262180 | The importance of secondary structure in determining CO2-protein binding patterns |
| Q50885675 | The influence of Sc doping on structural, electronic and optical properties of Be12O12, Mg12O12 and Ca12O12 nanocages: a DFT study. |
| Q48886506 | The influence of anharmonic and solvent effects on the theoretical vibrational spectra of the guanine-cytosine base pairs in Watson-Crick and Hoogsteen configurations. |
| Q92027114 | The influence of cobalt(II) and tin(II) chloride on regioselectivity and kinetics of phenylselenocyclization of 6-methyl-hept-5-en-2-ol |
| Q91324708 | The influence of correlation on (de)localization indices from a valence bond perspective |
| Q83072108 | The influence of secondary interactions on complex stability and double proton transfer reaction in 2-[1H]-pyridone/2-hydroxypyridine dimers |
| Q47430655 | The influence of solvent on conformational properties of peptides with Aib residue-a DFT study. |
| Q90134066 | The influence of temperature and component proportion on stability, sensitivity, and mechanical properties of LLM-105/HMX co-crystals via molecular dynamics simulation |
| Q83499029 | The influence of tether number and location on the self-assembly of polymer-tethered nanorods |
| Q90971130 | The influence of the configuration of the (C70)2 dimer on its rovibrational spectroscopic properties: a theoretical survey |
| Q91777906 | The influence of water potential in simulation: a catabolite activator protein case study |
| Q87832052 | The inner-induced effects of YCN in C76 on the structures and nonlinear optical properties |
| Q84325740 | The insertion reactions of the p-complex silylenoid H₂SiLiF with Si-X (X=F, Cl, Br, O, N) bonds |
| Q38948878 | The interaction of CCl4 with Ng (Ng = He, Ne, Ar), O2, D2O and ND3: rovibrational energies, spectroscopic constants and theoretical calculations |
| Q50213681 | The interaction strengths and spectroscopy parameters of the C2H2∙∙∙HX and HCN∙∙∙HX complexes (X = F, Cl, CN, and CCH) and related ternary systems valued by fluxes of charge densities: QTAIM, CCFO, and NBO calculations. |
| Q34991330 | The intrinsic helical propensities of the helical fragments in prion protein under neutral and low pH conditions: a replica exchange molecular dynamics study |
| Q44433968 | The investigations on HIV-1 gp120 bound with BMS-488043 by using docking and molecular dynamics simulations |
| Q51757908 | The local electron affinity for non-minimal basis sets. |
| Q88156450 | The low-lying electronic states of ReB |
| Q46710368 | The mechanism and kinetics of decomposition of 5-aminotetrazole |
| Q58810265 | The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux |
| Q85216821 | The mechanism of methanol decomposition by CuO. A theoretical study based on the reaction force and reaction electronic flux analysis |
| Q40056950 | The mechanism of the effect of U18666a on blocking the activity of 3β-hydroxysterol Δ-24-reductase (DHCR24): molecular dynamics simulation study and free energy analysis |
| Q90134156 | The mechanism of the ozonolysis on the surface of C70 fullerene: the electron localizability indicator study |
| Q89089734 | The mechanisms for N-heterocyclic olefin-catalyzed formation of cyclic carbonate from CO2 and propargylic alcohols |
| Q53506349 | The mechanistic study of the hydroxyl radical reaction with trans-2-chlorovinyldichloroarsine. |
| Q99713380 | The micro-wear mechanism of diamond during diamond tool fly-cutting KDP (KH2PO4) from first principle calculations |
| Q84563006 | The molecular basis of IGF-II/IGF2R recognition: a combined molecular dynamics simulation, free-energy calculation and computational alanine scanning study |
| Q80516741 | The molecular basis of urokinase inhibition: from the nonempirical analysis of intermolecular interactions to the prediction of binding affinity |
| Q46225982 | The molecular properties of heterocyclic and homocyclic hydrogen-bonded complexes evaluated by DFT calculations and AIM densities |
| Q40112305 | The molecular structure of a curl-shaped retinal isomer. |
| Q28833587 | The nature of inter- and intramolecular interactions in F2OXe(…)HX (X= F, Cl, Br, I) complexes |
| Q94674992 | The nature of multiple boron-nitrogen bonds studied using electron localization function (ELF), electron density (AIM), and natural bond orbital (NBO) methods |
| Q91624185 | The nature of the T=T double bond (T = B, Al, Ga, In) in dialumene and its derivatives: topological study of the electron localization function (ELF) |
| Q57176058 | The neural γαβαβ gamma amino butyric acid ion channel receptor: structural analysis of the effects of the ivermectin molecule and disulfide bridges |
| Q46441614 | The performance of methallyl nickel complexes and boron adducts in the catalytic activation of ethylene: a conceptual DFT perspective. |
| Q47885072 | The permeability enhancing mechanism of menthol on skin lipids: a molecular dynamics simulation study. |
| Q47284767 | The phosphorelay signal transduction system in Candida glabrata: an in silico analysis |
| Q45333698 | The physico-chemical "anatomy" of the tautomerization through the DPT of the biologically important pairs of hypoxanthine with DNA bases: QM and QTAIM perspectives |
| Q80619485 | The platinum-olefin binding energy in series of (PH3)2Pt(olefin) complexes--a theoretical study |
| Q92773967 | The polar clasps of a bank vole PrP(168-176) prion protofibril revisiting |
| Q51332242 | The polythiophene molecular segment as a sensor model for H2O, HCN, NH3, SO3, and H2S: a density functional theory study. |
| Q48072170 | The post-SCF quantum chemistry characteristics of inter- and intra-strand stacking interactions in d(CpG) and d(GpC) steps found in B-DNA, A-DNA and Z-DNA crystals |
| Q95936916 | The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study |
| Q91149849 | The prediction of intermolecular proton-transfer of guanine-cytosine base pair under the influence of fragments from decomposed MOFs |
| Q88877916 | The protonated 2-halogenated imidazolium cation as the noncovalent interaction donor: the σ-hole and π-hole interactions |
| Q83970690 | The quantum chemical study of the electronic states of S2Cl and its monovalent ions |
| Q51860000 | The reaction force and the transition region of a reaction. |
| Q48828912 | The reaction mechanisms and kinetics of CF3CHFOCH 3 and CHF 2CHFOCF 3 with atomic chlorine: a computational study. |
| Q81140767 | The reaction of the aminoboranylidene-iminoborane isomerization: a CASSCF direct dynamics study |
| Q92327941 | The reaction pathway analysis of phosphoric acid with the active radicals: a new insight of the fire-extinguishing mechanism of ABC dry powder |
| Q62071824 | The reactions of plant hormones with reactive oxygen species: chemical insights at a molecular level |
| Q87222578 | The reactivity of phenancyl bromide under β-cyclodextrin as supramolecular catalyst: a computational survey |
| Q84229609 | The role of CS₂ in CS₂/NMP mixed solvent in weakening the hydrogen bond of OH-N in coal: a DFT investigation |
| Q87269265 | The role of Cys179-Cys214 disulfide bond in the stability and folding of prion protein: insights from molecular dynamics simulations |
| Q48822101 | The role of NH3 and hydrocarbon mixtures in GaN pseudo-halide CVD: a quantum chemical study. |
| Q50200032 | The role of OH…O and CH…O hydrogen bonds and H…H interactions in ethanol/methanol-water heterohexamers. |
| Q46011455 | The role of fluorine in stabilizing the bioactive conformation of dihydroorotate dehydrogenase inhibitors. |
| Q64906174 | The role of glycine residues at the C-terminal peptide segment in antinociceptive activity: a molecular dynamics simulation. |
| Q83072118 | The role of hydrogen bonds in an aqueous solution of acetylsalicylic acid: a molecular dynamics simulation study |
| Q52729709 | The role of inserted polymers in polymeric insulation materials: insights from QM/MD simulations. |
| Q36280670 | The role of water in the elastic properties of aluminosilicate zeolites: DFT investigation |
| Q46416511 | The role of weak interactions in lignin polymerization. |
| Q38635573 | The search for new powerful energetic transition metal complexes based on 3,3'-dinitro-5,5'-bis-1,2,4-triazole-1,1'-diolate anion: a DFT study |
| Q51749901 | The simulation of UV spectroscopy and electronic analysis of temozolomide and dacarbazine chemical decomposition to their metabolites. |
| Q83310113 | The solvation study of carbon, silicon and their mixed nanotubes in water solution |
| Q85675319 | The solvatochromism of phenolate betaines: comparing different cavities of a polarized continuum model |
| Q42115866 | The sphere-in-contact model of carbon materials |
| Q91412904 | The spin filtering effect and negative differential behavior of the graphene-pentalene-graphene molecular junction: a theoretical analysis |
| Q40647875 | The stability and decomposition mechanism of the catenated nitrogen compounds |
| Q91857569 | The stability, electronic, and magnetic properties of rare-earth doped silicon-based clusters |
| Q87060780 | The stacking interactions of bipyridine complexes: the influence of the metal ion type on the strength of interactions |
| Q96642447 | The strategy for improving the stability of nitroform derivatives-high-energetic oxidant based on hexanitroethane |
| Q92915832 | The structural basis for membrane assembly of immunoreceptor signalling complexes |
| Q58654334 | The structural, electronic, and optical properties of ladder-type polyheterofluorenes: a theoretical study |
| Q114228690 | The structural, mechanical and electronic properties of Ti–Al-based compounds by first-principles calculations |
| Q81381793 | The structure and stability of B36N36 cages: a computational study |
| Q58173193 | The structure of 5a,6–anhydrotetracycline and its Mg2+ complexes in aqueous solution |
| Q46402173 | The structure of Cu(II) and Hg(II) complexes of bispyrenyl azine revisited. |
| Q50956709 | The structure of adsorbed cyclic chains. |
| Q51605424 | The structure of percolated polymer systems: a computer simulation study. |
| Q51849483 | The structure of polymer chains in confinement. A Monte Carlo study. |
| Q85042306 | The structure, properties, and nature of unconventional π halogen bond in the complexes of Al4(2-) and halohydrocarbons |
| Q86115853 | The structure, stability, and electronic properties of ultra-thin BC2N nanotubes: a first-principles study |
| Q53412542 | The structures and stability of silylenoids RBrSiLi2 (R=CH3, C(SiH3)3). |
| Q80830426 | The studies on substrate, product and inhibitor binding to a wild-type and neuronopathic form of human acid-beta-glucosidase |
| Q51700064 | The studies on the aromaticity of fullerenes and their holmium endohedral compounds. |
| Q90172708 | The study of conformational changes in photosystem II during a charge separation |
| Q57756314 | The study of interactions between DNA and PcrA DNA helicase by using targeted molecular dynamic simulations |
| Q45407530 | The substitution reaction of (CNC)Fe-2N₂ with CO. |
| Q88993127 | The surrounding environments on the structure and antioxidative activity of luteolin |
| Q39398212 | The symmetric and asymmetric thiophene-fused benzocarborane: structures and first hyperpolarizabilities |
| Q90858137 | The symmetry breaking phenomenon in heteronine analogues due to the pseudo Jahn-Teller effect |
| Q42029130 | The theoretical 3D structure of Bacillus thuringiensis Cry5Ba |
| Q43216275 | The theoretical and experimental study on dicalcium phosphate dehydrate loading with protocatechuic aldehyde. |
| Q81449866 | The theoretical comparison between two model NO carriers, MeSNO and MeSeNO |
| Q98504710 | The theoretical investigation of OH-induced degradation mechanisms of isoproturon |
| Q46769396 | The theoretical investigation of one of the derivatives of 1, 2-dithienylcyclopentene as a molecular switch |
| Q98611816 | The thermal decomposition process of Composition B by ReaxFF/lg force field |
| Q91455513 | The thermal-mechanical properties of functionally graded membrane electrode assembly of PEMFC |
| Q91715685 | The topology impact on hydrogen storage capacity of Sc-decorated ever-increasing porous graphene |
| Q51616063 | The tri-mu-hydrido-bis[(eta(5)-C (5)Me (5))aluminum(III)] theoretical study, the assets of sandwiched M(2)H (3) (M of 13th group elements) stability. |
| Q46930789 | The unrestricted local properties: application in nanoelectronics and for predicting radicals reactivity |
| Q92735718 | The unusual combination of beauty and power of furoxano-1,2,3,4-tetrazine 1,3-dioxides: a theoretical study of crystal structures |
| Q62567095 | The use of classification methods for modeling the antioxidant activity of flavonoid compounds |
| Q46578260 | The use of local surface properties for molecular superimposition. |
| Q83970684 | The use of quantum-chemical descriptors for predicting the photoinduced toxicity of PAHs |
| Q42910822 | The use of supramolecular structures as protein ligands. |
| Q46196896 | The zinc complex catalyzed hydration of alkyl isothiocyanates |
| Q82997210 | Theoretical 49Ti NMR chemical shifts |
| Q92738845 | Theoretical UV-Vis spectra of tetracationic porphyrin: effects of environment on electronic spectral properties |
| Q52541354 | Theoretical analysis of C-F bond cleavage mediated by cob[I]alamin-based structures. |
| Q46877543 | Theoretical analysis of the binding of iron(III) protoporphyrin IX to 4-methoxyacetophenone thiosemicarbazone via DFT-D3, MEP, QTAIM, NCI, ELF, and LOL studies |
| Q79882441 | Theoretical analysis of the effects of guanine oxidative damage on the properties of B-DNA telomere fragments |
| Q94556412 | Theoretical analysis of the regio- and stereoselective synthesis of spiroisoxazolines |
| Q90905582 | Theoretical and conceptual DFT study of pnicogen- and halogen-bonded complexes of PH2X---BrCl |
| Q47259394 | Theoretical and experimental investigation into a eutectic system of 3,4-dinitropyrazole and 1-methyl-3,4,5-trinitropyrazole |
| Q53597290 | Theoretical and experimental investigation of stability and spectra of doped Ag:ZnSe nanocrystals. |
| Q40647882 | Theoretical and experimental studies of phenol oxidation by ruthenium complex with N,N,N-tris(benzimidazol-2yl-methyl)amine. |
| Q45979088 | Theoretical and experimental studies of vibrational spectra and thermal analysis of 2-nitroaniline and its cation. |
| Q85178170 | Theoretical and experimental studies of vibrational spectra and thermodynamical analysis of 3'-bromopropiophenone and 4'-bromo-3-chloropropiophenone |
| Q46894433 | Theoretical and experimental studies on the inhibition potentials of aromatic oxaldehydes for the corrosion of mild steel in 0.1 M HCl. |
| Q53501945 | Theoretical and experimental studies on three new coordination complexes of Co(II), Ni(II), and Cu(II) with 2,4-dichloro-6-{(E)-[(5-chloro-2 sulfanylphenyl)imino]methyl}phenol Schiff base ligand. |
| Q36284844 | Theoretical and experimental study of polycyclic aromatic compounds as β-tubulin inhibitors. |
| Q46859523 | Theoretical approach to the innovative mutation of naphthalene 1,2-dioxygenase: a molecular dynamics and docking study |
| Q50264463 | Theoretical aspects of binary and ternary complexes of aziridine···ammonia ruled by hydrogen bond strength. |
| Q93090569 | Theoretical calculation into the effect of molar ratio on the structures, stability, mechanical properties and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazocane/ 1,3,5-trinitro-1,3,5-triazacyco-hexane cocrystal |
| Q43159601 | Theoretical calculation of partition coefficients of dimethoxypyrimidinylsalicylic acids |
| Q38947054 | Theoretical calculation of polarizability isotope effects. |
| Q90906060 | Theoretical calculations about nitro-substituted pyridine as high-energy-density compounds (HEDCs) |
| Q45927192 | Theoretical characterization of SOME amides and esters DERIVATIVES of valproic acid. |
| Q100497428 | Theoretical characterization of the shikimate 5-dehydrogenase reaction from Mycobacterium tuberculosis by hybrid QC/MM simulations and quantum chemical descriptors |
| Q50957254 | Theoretical characterization on photoelectric properties of benzothiadiazole- and fluorene-based small molecule acceptor materials for the organic photovoltaics. |
| Q45929036 | Theoretical description of bonding in cis-W(CO)(4)(piperidine)(2) and its dimer. |
| Q37302059 | Theoretical description of halogen bonding - an insight based on the natural orbitals for chemical valence combined with the extended-transition-state method (ETS-NOCV) |
| Q42414375 | Theoretical description of hydrogen bonding in oxalic acid dimer and trimer based on the combined extended-transition-state energy decomposition analysis and natural orbitals for chemical valence (ETS-NOCV). |
| Q44555944 | Theoretical description of the magnetic properties of μ3-hydroxo bridged trinuclear copper(II) complexes |
| Q50146510 | Theoretical descriptions of novel triplet germylenes M1-Ge-M2-M3 (M1 = H, Li, Na, K; M2 = Be, Mg, Ca; M3 = H, F, Cl, Br). |
| Q42611439 | Theoretical design of donor-acceptor conjugated copolymers based on furo-, thieno-, and selenopheno[3,4-c] thiophene-4,6-dione and benzodithiophene units for organic solar cells |
| Q46717246 | Theoretical design of energetic nitrogen-rich derivatives of 1,7-diamino-1,7-dinitrimino-2,4,6-trinitro-2,4,6-triazaheptane |
| Q57157600 | Theoretical design of metal-phthalocyanine dye-sensitized solar cells with improved efficiency |
| Q57047331 | Theoretical design of novel energetic salts derived from bicyclo-HMX |
| Q91240529 | Theoretical design of novel high energy metal complexes based on two complementary oxygen-rich mixed ligands of 4-amino-4H-1,2,4-triazole-3,5-diol and 1,1'-dinitramino-5,5'-bistetrazole |
| Q45408242 | Theoretical design study on photophysical property on oligomers based on spirobifluorene and carbazole-triphenylamine for PLED applications |
| Q96953255 | Theoretical determination of half-wave potentials for phenanthroline-, bipyridine-, acetylacetonate-, and glycinate-containing copper (II) complexes |
| Q90111585 | Theoretical determination of the effects of various linkages between trinitrobenzenes on energetic properties and sensitivity |
| Q86640598 | Theoretical evaluation of flotation performance of carboxyl hydroxamic acids with different number of polar groups on the surfaces of diaspore (010) and kaolinite (001) |
| Q61455841 | Theoretical evaluation of isotopic fractionation factors in oxidation reactions of benzene, phenol and chlorophenols |
| Q46113586 | Theoretical evaluation of the order of reactivity of transfer agents utilized in RAFT polymerization: group Z. |
| Q45977397 | Theoretical evaluation of the order of reactivity of transfer agents utilized in RAFT polymerization: part 2: group R. |
| Q92597339 | Theoretical explanation for the pharmaceutical incompatibility through the cooperativity effect of the drug-drug intermolecular interactions in the phenobarbital∙∙∙paracetamol∙∙∙H2O complex |
| Q91956238 | Theoretical exploration about nitro-substituted derivatives of pyrimidine as high-energy-density materials |
| Q94598132 | Theoretical exploration about the thermal stability and detonation properties of nitro-substituted hypoxanthine |
| Q48043928 | Theoretical insight into reaction mechanisms of 2,4-dinitroanisole with hydroxyl radicals for advanced oxidation processes. |
| Q50952857 | Theoretical insight into the BH3·HCN adsorption on the Co(100) and Co(110) surfaces as hydrogen storage. |
| Q51336097 | Theoretical insight into the binding energy and detonation performance of ε-, γ-, β-CL-20 cocrystals with β-HMX, FOX-7, and DMF in different molar ratios, as well as electrostatic potential. |
| Q51665289 | Theoretical insight into the conversion of xylose to furfural in the gas phase and water. |
| Q41865505 | Theoretical insight into the interaction between SnX2 (X = H, F, Cl, Br, I) and benzene. |
| Q45760136 | Theoretical insight into the mechanism for the inhibition of the cysteine protease cathepsin B by 1,2,4-thiadiazole derivatives |
| Q51364952 | Theoretical insight into the sensitive mechanism of multilayer-shaped cocrystal explosives: compression and slide. |
| Q47754908 | Theoretical insight into the solvent effect of H2O and formamide on the cooperativity effect in HMX complex |
| Q53586084 | Theoretical insight on atmospheric chemistry of HFE-365mcf3: reactions with OH radicals, atmospheric lifetime, and fate of alkoxy radicals (CF3CF2CH(O(•))OCH3/CF3CF2CH2OCH2O(•)). |
| Q64017652 | Theoretical insight on novel donor-acceptor exTTF-based dyes for dye-sensitized solar cells |
| Q50051439 | Theoretical insights into aggregation-induced helicity modulation of a perylene bisimide derivative. |
| Q51042894 | Theoretical insights into the effects of molar ratios on stabilities, mechanical properties, and detonation performance of CL-20/HMX cocrystal explosives by molecular dynamics simulation. |
| Q91054499 | Theoretical insights into the excited-state properties of room-temperature phosphorescence-emitting N-substituted naphthalimides |
| Q92231379 | Theoretical insights into the hydrogen bonding interaction in the complexation of epinephrine with uracil |
| Q47617644 | Theoretical insights into the properties of amino acid ionic liquids in aqueous solution |
| Q51150353 | Theoretical insights into the stabilities, detonation performance, and electrostatic potentials of cocrystals containing α- or β-HMX and TATB, FOX-7, NTO, or DMF in various molar ratios. |
| Q51791700 | Theoretical insights into the structures and mechanical properties of HMX/NQ cocrystal explosives and their complexes, and the influence of molecular ratios on their bonding energies. |
| Q51614977 | Theoretical insights into the trends in molecular properties of HCY, HSiY and HGeY molecules where Y = N, P, As. |
| Q87472440 | Theoretical insights into thermal cyclophanediene to dihydropyrene electrocyclic reactions; a comparative study of Woodward Hoffmann allowed and forbidden reactions |
| Q46236858 | Theoretical insights on the oxygen-reduction reaction mechanism of LaN4-embedded graphene. |
| Q85843388 | Theoretical investigation into optical and electronic properties of 1,8-naphthalimide derivatives |
| Q91862442 | Theoretical investigation into the cooperativity effect between the intermolecular π∙π and H-bonding interactions in the curcumin∙cytosine∙H2O system |
| Q97549259 | Theoretical investigation into the cooperativity effect of 1,4-dimethoxy-D-glucosamine complex with Na+ and H2O |
| Q91680631 | Theoretical investigation into the influence of molar ratio on mixture system: α, γ, δ-HMX molecules coexisting with β-HMX crystal |
| Q44433973 | Theoretical investigation of CdSe clusters: influence of solvent and ligand on nanocrystals |
| Q45261220 | Theoretical investigation of Co(0)-catalyzed intramolecular hydroacylation of 4-pentenal |
| Q50443327 | Theoretical investigation of ZnO and its doping clusters |
| Q53561037 | Theoretical investigation of a "turn-on" fluorescent sensor induced by complexation of mercury(II) ion. |
| Q51304879 | Theoretical investigation of a novel high density cage compound 4,8,11,14,15-pentanitro-2,6,9,13-tetraoxa-4,8,11,14,15-pentaazaheptacyclo[5.5.1.1(3,11).1(5,9)] pentadecane. |
| Q93167011 | Theoretical investigation of auxiliary electronic acceptors in modifying D-D-π-A sensitizers for dye-sensitized solar cells |
| Q46785712 | Theoretical investigation of direct amination of beta-ketoesters catalyzed by copper(II)-bisoxazoline(BOX). |
| Q85832837 | Theoretical investigation of hydrogen bonding interaction in H3O(+)(H2O)9 complex |
| Q38407609 | Theoretical investigation of loratadine reactivity in order to understand its degradation properties: DFT and MD study |
| Q96305739 | Theoretical investigation of nitrogen-rich high-energy-density materials based on furazan substituted s-triazine |
| Q89937576 | Theoretical investigation of oligomer structure and optoelectronic properties for [4-(methoxyphenyl)acetonitrile]n (n=1-5) |
| Q38749080 | Theoretical investigation of pillar[4]quinone as a cathode active material for lithium-ion batteries |
| Q84359132 | Theoretical investigation of reactivities of amines in the N-nitrosation reactions by N2O3 |
| Q83154485 | Theoretical investigation of tautomerism in N-hydroxy amidines |
| Q51301522 | Theoretical investigation of the addition reaction of the aluminum chlorosilylenoid H(2)SiAlCl(3) with ethylene. |
| Q51636247 | Theoretical investigation of the aromaticity and electronic properties of protonated and unprotonated molecules in the series hexaphyrin(1.0.0.1.0.0) to hexaphyrin(1.1.1.1.1.1). |
| Q35561486 | Theoretical investigation of the asymmetric molecular harmonic emission and the attosecond pulse generation |
| Q47312063 | Theoretical investigation of the effects of the molar ratio and solvent on the formation of the pyrazole-nitroamine cocrystal explosive 3,4-dinitropyrazole (DNP)/2,4,6,8,10,12-hexanitrohexaazaisowurtzitane (CL-20). |
| Q54536844 | Theoretical investigation of the enzymatic phosphoryl transfer of β-phosphoglucomutase: revisiting both steps of the catalytic cycle. |
| Q33457866 | Theoretical investigation of the gas-phase reactions of CF2ClC(O)OCH3 with the hydroxyl radical and the chlorine atom at 298 K. |
| Q53641479 | Theoretical investigation of the mechanism for the cycloaddition of CO2 to epoxides catalyzed by a magnesium(II) porphyrin complex. |
| Q58598824 | Theoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the Co-based compounds cobalamin and cobaloxime |
| Q44137230 | Theoretical investigation of the mechanisms and dynamics of the reaction CHF2OCF 2CHFCl+Cl |
| Q91216145 | Theoretical investigation of the neutral hydrolysis of diethyl 4-nitrophenyl phosphate (paraoxon) in aqueous solution |
| Q84562993 | Theoretical investigation of the radical scavenging activity of shikonin and acylshikonin derivatives |
| Q57290346 | Theoretical investigation of the regioselective ring opening of 2-methylaziridine. Lewis acid effect |
| Q43161158 | Theoretical investigation of the ring opening process of verdoheme to biliverdin in the presence of dioxygen. |
| Q47328609 | Theoretical investigation of the safety of nitroguanidine-based PBXs containing the nonpolar desensitizing agent polytetrafluoroethylene |
| Q59765667 | Theoretical investigation of the selectivity in intramolecular cyclizations of some 2’–aminochalcones to dihydroquinolin–8–ones and indolin–3–ones |
| Q77222929 | Theoretical investigation of the structure and acid-base properties of potential 2-thiolumazine tautomeric forms using the AM1 semiempirical method |
| Q92268588 | Theoretical investigation of the structure, detonation properties, and stability of bicyclo[3.2.1]octane derivatives |
| Q52647458 | Theoretical investigation of the structures and properties of CL-20/DNB cocrystal and associated PBXs by molecular dynamics simulation. |
| Q51522040 | Theoretical investigation of the two-photon absorption properties of 3,6-bis(4-vinylpyridinium) carbazole derivatives--new biological fluorescent probes. |
| Q87844639 | Theoretical investigation of the use of nanocages with an adsorbed halogen atom as anode materials in metal-ion batteries |
| Q94462363 | Theoretical investigation on bond and spectrum of cyclo[18] carbon (C18) with sp-hybridized |
| Q85326289 | Theoretical investigation on detonation performances and thermodynamic stabilities of the prismane derivatives |
| Q51159327 | Theoretical investigation on exciton-dissociation and charge-recombination processes of PC61BM-PTDPPSe interface. |
| Q103006443 | Theoretical investigation on hydrogen bond interaction between adrenaline and hydrogen sulfide |
| Q50145594 | Theoretical investigation on hydrogen bond interaction of diketo/keto-enol form uracil and thymine tautomers with intercalators. |
| Q98304040 | Theoretical investigation on interactions between coinage-metal and IIIA-atom |
| Q85750019 | Theoretical investigation on mechanism and kinetics of the Cl-initiated hydrogen abstraction reactions of ethyl trifluoroacetate at 298 K |
| Q85849341 | Theoretical investigation on ruthenium tetraazaporphyrin as potential nitric oxide carrier in biological systems |
| Q43221784 | Theoretical investigation on switchable second-order nonlinear optical (NLO) properties of novel cyclopentadienylcobalt linear [4]phenylene complexes |
| Q46840599 | Theoretical investigation on the atmospheric fate of CF3C(O)OCH 2O radical: alpha-ester rearrangement vs oxidation at 298 K. |
| Q49822628 | Theoretical investigation on the covalence in AgRnX and XAgRn (X = F - I). |
| Q51101649 | Theoretical investigation on the crystal structures and electron transport properties of several nitrogen-rich pentacene derivatives. |
| Q87320185 | Theoretical investigation on the healing mechanism of divacancy defect in CNT growth by C₂H₂ and C₂H₄ |
| Q51372316 | Theoretical investigation on the heats of formation and detonation performance in polydinitroaminocubanes. |
| Q85719636 | Theoretical investigation on the kinetics and branching ratio of the gas phase reaction of sevoflurane with Cl atom |
| Q44068653 | Theoretical investigation on the mechanism and kinetics of the ring-opening polymerization of ε-caprolactone initiated by tin(II) alkoxides |
| Q56168768 | Theoretical investigation on the selective detection of SO2 molecule by AlN nanosheets |
| Q51101653 | Theoretical investigation on the structure and performance of N, N'-azobis-polynitrodiazoles. |
| Q84937918 | Theoretical investigation on the structure and thermodynamic properties of the 2,4-dinitroimidazole complex with methanol |
| Q47843050 | Theoretical investigation on the water-assisted excited-state proton transfer of 7-azaindole derivatives: substituent effect |
| Q92248235 | Theoretical investigation on π-spacer effect of the D-π-A organic dyes for dye-sensitized solar cell applications: a DFT and TD-BHandH study |
| Q88945863 | Theoretical investigations into the intermolecular hydrogen-bonding interactions of N-(hydroxymethyl)acetamide dimers |
| Q51574901 | Theoretical investigations of a high density cage compound 10-(1-nitro-1, 2, 3, 4-tetraazol-5-yl)) methyl-2, 4, 6, 8, 12-hexanitrohexaazaisowurtzitane. |
| Q82680392 | Theoretical investigations of the H···π and X (X = F, Cl, Br, I)···π complexes between hypohalous acids and benzene |
| Q90847662 | Theoretical investigations of the chemical bonding in MM'O2 clusters (M, M' = Be, Mg, Ca) |
| Q50206703 | Theoretical investigations of the electronic structures of carbazole-based triphenylphosphine oxide derivatives, potential bipolar host materials in blue-phosphorescent devices. |
| Q53446288 | Theoretical investigations on charge-transfer properties of pentacenequinone derivatives as n-type organic semiconductors. |
| Q51598524 | Theoretical investigations on enhancing the performance of terminally diketopyrrolopyrrole-based small-molecular donors in organic solar cell applications. |
| Q94949320 | Theoretical investigations on mechanisms and kinetics of CH2XO2 (X=F, Cl) with Cl reaction in the atmosphere |
| Q51626348 | Theoretical investigations on stability of pyridylpentazoles, pyridazylpentazoles, triazinylpentazoles, tetrazinylpentazoles, and pentazinylpentazole searching for a replacement of phenylpentazole as N5 (-) source. |
| Q90857802 | Theoretical investigations on structures, stability, energetic performance, sensitivity, and mechanical properties of CL-20/TNT/HMX cocrystal explosives by molecular dynamics simulation |
| Q53563975 | Theoretical investigations on the enhancing effect of the cation-π interaction on the halogen bond in the M∙∙∙HCCX∙∙∙NH₃ (M = Li⁺, Na⁺, Cu⁺, Ag⁺, Au⁺; X = Cl, Br) complexes. |
| Q46047637 | Theoretical investigations on the hydrolysis pathway of tin verdoheme complexes: elucidation of tin's ring opening inhibition role. |
| Q43462455 | Theoretical investigations on the mechanistic pathway of the thermal rearrangement of substituted N-acyl-2,2-dimethylaziridines |
| Q89193022 | Theoretical investigations on the stability of alkali metal substituted phenylpentazole |
| Q45126864 | Theoretical investigations on the structure, density, thermodynamic and performance properties of amino-, methyl-, nitroso- and nitrotriazolones |
| Q89052808 | Theoretical investigations on the structures and properties of CL-20/TNT cocrystal and its defective models by molecular dynamics simulation |
| Q43974838 | Theoretical investigations on the synthesis mechanism of cyanuric acid from NH₃ and CO₂. |
| Q51852409 | Theoretical kinetic study of the formation reactions of methanol and methyl hypohalites in the gas phase. |
| Q46444417 | Theoretical mechanism of the formation of cholesteryl chloride from cholesterol and thionyl chloride |
| Q87838515 | Theoretical mechanistic study of the formic acid decomposition assisted by a Ru(II)-phosphine catalyst |
| Q53263953 | Theoretical mechanistic study of the reaction of the methylidyne radical with methylacetylene. |
| Q104758471 | Theoretical mechanistic study on the reaction of the methoxymethyl radical with nitrogen dioxide |
| Q46521530 | Theoretical model of the aqua-copper [Cu(H2O)5]+ cation interactions with guanine |
| Q46068091 | Theoretical modeling and experimental studies on N-n-decyl-2-oxo-5-nitro-1-benzylidene-methylamine |
| Q92385766 | Theoretical modeling of DNA electron hole transport through polypyrimidine sequences: a QM/MM study |
| Q92505588 | Theoretical modeling of sorption of metal ions on amino-functionalized macroporous copolymer in aqueous solution |
| Q73248764 | Theoretical potential functions and vibrational analysis for halocarbonyl azides CXO-NNN (X=F, Cl and Br) |
| Q39924963 | Theoretical prediction of complexes with a sulfur-carbon triple bond: SCX(2+), SCXF(+), and SCXF2 (X = Be, Mg, Ca). |
| Q34097061 | Theoretical prediction of the binding free energy for mutants of replication protein A. |
| Q98165652 | Theoretical prediction of the impact sensitivities of energetic C-nitro compounds |
| Q53540099 | Theoretical prediction of the mechanisms for defect healing or oxygen doping in a hexagonal boron nitride (h-BN) sheet with nitrogen vacancies by NO2 molecules. |
| Q91498006 | Theoretical prediction of the trigger linkages, surface electrostatic potentials, and explosive sensitivities of 1,4-dinitroimidazole-N-oxide in the external electric fields |
| Q47284694 | Theoretical predictions of anti-corrosive properties of THAM and its derivatives. |
| Q41528583 | Theoretical predictions of thermodynamic parameters of adsorption of nitrogen containing environmental contaminants on kaolinite |
| Q91746660 | Theoretical rate constant of methane oxidation from the conventional transition-state theory |
| Q90822311 | Theoretical research of molecular imprinted polymers formed from formaldehyde and methacrylic acid |
| Q51661528 | Theoretical studies and vibrational spectra of 1H-indole-3-acetic acid. Exploratory conformational analysis of dimeric species. |
| Q47682672 | Theoretical studies of -NH₂ and -NO₂ substituted dipyridines |
| Q44059322 | Theoretical studies of biliverdin: energetics of the reduction pathways to bilirubin |
| Q51597047 | Theoretical studies of energetic nitrogen-rich ionic salts composed of substituted 5-nitroiminotetrazolate anions and various cations. |
| Q85639138 | Theoretical studies of nickel-catalyzed ring-opening hydroacylation of methylenecyclopropanes and benzaldehydes |
| Q40657374 | Theoretical studies of organotin(IV) complexes derived from ONO-donor type schiff base ligands |
| Q86006589 | Theoretical studies of palladium-catalyzed cycloaddition of alkynyl aryl ethers and alkynes |
| Q88164632 | Theoretical studies of separation of cis-trans isomers using dinuclear (Cu(2+)- and Zn(2+)-based) cryptates |
| Q89237933 | Theoretical studies of some bimolecular reactions during the decomposition of CH3NO2: reactions between NO2 and nine intermediates |
| Q42641454 | Theoretical studies of structure, energetics and properties of Ca²⁺ complexes with alizarin glucoside |
| Q81167083 | Theoretical studies of the anti-tumor drug FR900482 |
| Q52008638 | Theoretical studies of the conformational behavior of chain molecules containing polar groups: simulations of a poly(vinylidene fluoride) model |
| Q47274581 | Theoretical studies of the decomposition mechanisms of 1,2,4-butanetriol trinitrate |
| Q43242670 | Theoretical studies of the interaction between enflurane and water |
| Q42254442 | Theoretical studies of the interaction between influenza virus hemagglutinin and its small molecule ligands |
| Q86566935 | Theoretical studies of the nitrogen containing compounds adsorption behavior on Na(I)Y and rare earth exchanged RE(III)Y zeolites |
| Q79197006 | Theoretical studies of the reduction reaction of the anti-tumor drug FR900482 |
| Q30383179 | Theoretical studies of the role of C-terminal cysteines in the process of S-nitrosylation of human Src kinases. |
| Q50879826 | Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 1. Annulation with a triazole ring. |
| Q50849362 | Theoretical studies of the structure, stability, and detonation properties of vicinal-tetrazine 1,3-dioxide annulated with a five-membered heterocycle. 2. Annulation with a pyrazole ring. |
| Q84629376 | Theoretical studies on 2-diazo-4,6-dinitrophenol derivatives aimed at finding superior propellants |
| Q50645697 | Theoretical studies on a new furazan compound bis[4-nitramino-furazanyl-3-azoxy]azofurazan (ADNAAF). |
| Q51083645 | Theoretical studies on a new high energy density compound 6-amino-7-nitropyrazino[2,3-e][1,2,3,4]tetrazine 1,3,5-trioxide (ANPTTO). |
| Q90993352 | Theoretical studies on a new series of 1,2,3,4-tetrazine 1,3-dioxide annulation with an imidazole ring or oxazole ring |
| Q83476360 | Theoretical studies on all-metal binuclear sandwich-like complexes M2(η 4-E 4) 2 (M=Al, Ga, In; E=Sb, Bi) |
| Q46911129 | Theoretical studies on benzo[1,2,4]triazine-based high-energy materials |
| Q88117910 | Theoretical studies on degradation mechanism for OH-initiated reactions with diuron in water system |
| Q45816506 | Theoretical studies on densities, stability and detonation properties of 2D polymeric complexes Cu(DAT)₂Cl₂ and its new analogues Zn(DAT)₂Cl₂. |
| Q83816355 | Theoretical studies on identity S(N)2 reactions of lithium halide and methyl halide: a microhydration model |
| Q43298549 | Theoretical studies on metal porphyrin halides: geometrical parameters and nonlinear optical responses |
| Q84660088 | Theoretical studies on models of lysine-arginine cross-links derived from α-oxoaldehydes: a new mechanism for glucosepane formation |
| Q51655255 | Theoretical studies on nitrogen rich energetic azoles. |
| Q50467880 | Theoretical studies on organic D-π-A sensitizers with planar triphenylamine donor and different π-linkers for dyes-sensitized solar cells. |
| Q100507692 | Theoretical studies on oxadiazole-based layer stacking nitrogen-rich high-performance insensitive energetic materials |
| Q43234736 | Theoretical studies on pyrimidine substituent derivatives as dual inhibitors of AP-1 and NF-kappaB. |
| Q43125657 | Theoretical studies on reaction mechanism of H₂ with COS. |
| Q51663673 | Theoretical studies on sulfanilamide and derivatives with antibacterial activity: conformational and electronic analysis. |
| Q44180568 | Theoretical studies on the Mo-catalyzed asymmetric intramolecular Pauson-Khand-type [2+2+1] cycloadditions of 3-allyloxy-1-propynylphosphonates |
| Q46420459 | Theoretical studies on the crystal structure, thermodynamic properties, detonation performance and thermal stability of cage-tetranitrotetraazabicyclooctane as a novel high energy density compound |
| Q43242961 | Theoretical studies on the heats of formation, densities, and detonation properties of substituted s-tetrazine compounds |
| Q50227704 | Theoretical studies on the hydrogen-bonding interactions between luteolin and water: a DFT approach. |
| Q83620297 | Theoretical studies on the interaction of biphenyl inhibitors with Mycobacterium tuberculosis protein tyrosine phosphatase MptpB |
| Q84074775 | Theoretical studies on the kinetics and mechanism of the gas-phase reactions of CHF(2)OCHF (2) with OH radicals |
| Q46293941 | Theoretical studies on the molecular structure and vibrational spectra of some dimethyl substituted pyridine derivatives. |
| Q92139221 | Theoretical studies on the selectivity mechanisms of PI3Kδ inhibition with marketed idelalisib and its derivatives by 3D-QSAR, molecular docking, and molecular dynamics simulation |
| Q86019334 | Theoretical studies on the stability of salts formed by 3-substituted 6-nitraminotetrazines with different cations |
| Q87502608 | Theoretical studies on the stability, detonation performance and possibility of synthesis of the nitro derivatives of epoxyethane |
| Q45278180 | Theoretical studies on the structure, thermochemical and detonation properties of amino and nitroso substituted 1,2,4-triazol-5-one-N-oxides |
| Q51515425 | Theoretical studies on the structures and detonation properties of nitramine explosives containing benzene ring. |
| Q91303666 | Theoretical studies on the structures, material properties, and IR spectra of polymorphs of 3,4-bis(1H-5-tetrazolyl)furoxan |
| Q46304730 | Theoretical studies on the tautomerism and intramolecular hydrogen shifts of 5-amino-tetrazole in the gas phase |
| Q44969920 | Theoretical studies on the tautomerism of tetrazole selenone |
| Q51254966 | Theoretical studies on the thermodynamic properties, densities, detonation properties, and pyrolysis mechanisms of trinitromethyl-substituted aminotetrazole compounds. |
| Q43423144 | Theoretical studies on the unimolecular decomposition of nitroglycerin |
| Q51486163 | Theoretical studies on vibrational spectra, thermodynamic properties, detonation properties and pyrolysis mechanism for 1,2-bis(2,4,6-trinitrophenyl) hydrazine. |
| Q51009569 | Theoretical studies on vicinal-tetrazine compounds: furoxano-1,2,3,4-tetrazine-1,3,5-trioxide (FTTO-α) and furoxano-1,2,3,4-tetrazine-1,3,7-trioxide (FTTO-β). |
| Q51080485 | Theoretical study (CC2, DFT and PCM) of charge transfer complexes between antithyroid thioamides and TCNE: electronic CT transitions. |
| Q46321528 | Theoretical study about the 5-azido-1H-tetrazole and its ion salts |
| Q44218080 | Theoretical study and rate constant calculations for the reactions of SiHX₃ with CF₃ and CH₃ radicals (X = F, Cl). |
| Q46145266 | Theoretical study of 1-(4-hexylcyclohexyl)-4-isothiocyanatobenzene: molecular properties and spectral characteristics. |
| Q46201055 | Theoretical study of AlH(2+)n (n=1-7) dications |
| Q84834913 | Theoretical study of BN4: potential precursors of high energy density materials (HEDMs) |
| Q46884078 | Theoretical study of CO oxidation on cationic, neutral, and anionic AuM dimers (M = Pd and Ag). |
| Q97548511 | Theoretical study of CO2 hydrogenation on Cu surfaces |
| Q46800308 | Theoretical study of DHEA: comparative HF and DFT calculations of the electronic properties of a complex between DHEA and serotonin |
| Q50940775 | Theoretical study of N4X (X = O, S, Se) systems. |
| Q53632489 | Theoretical study of X⁻ · 1 · YF (1 = triazine, X = Cl, Br and I, Y = H, Cl, Br, I, PH₂ and AsH₂): noncovalently electron-withdrawing effects on anion-arene interactions. |
| Q83202084 | Theoretical study of Z isomers of A-type dimeric proanthocyanidins substituted with R=H, OH and OCH₃: stability and reactivity properties |
| Q51260688 | Theoretical study of [ XN5]- (X = O, S, Se, Te) systems. |
| Q87354689 | Theoretical study of absorption of 2,2,6,6-tetramethylpiperidine-1-oxoammonium cation (TEMPO) on TiO₂(110) rutile surface |
| Q91821240 | Theoretical study of adsorption characteristics and the environmental influence for metronidazole on photocatalytic TiO2 anatase surfaces |
| Q53500307 | Theoretical study of adsorption of nitrogen-containing environmental contaminants on kaolinite surfaces. |
| Q52368765 | Theoretical study of an anti-Markovnikov addition reaction catalyzed by β-cyclodextrin. |
| Q86857225 | Theoretical study of carbon dioxide activation by metals (Co, Cu, Ni) supported on activated carbon |
| Q94603600 | Theoretical study of ciprofloxacin antibiotic trapping on graphene or boron nitride oxide nanoflakes |
| Q50222360 | Theoretical study of coupling p-aminothiophenol to hydroazo- and azo-adducts on Au(111). |
| Q84280940 | Theoretical study of crown ethers with incorporated azobenzene moiety |
| Q104789656 | Theoretical study of effects of introducing varying linkages into bis-triazoles on energetic performance |
| Q47795749 | Theoretical study of electronic absorptions in aminopyridines - TCNE CT complexes by quantum chemical methods, including solvent |
| Q50726248 | Theoretical study of enzymatically catalyzed tautomerization of carbon acids in aqueous solution: quantum calculations and steered molecular dynamics simulations. |
| Q86949296 | Theoretical study of formamide decomposition pathways over (6,0) silicon-carbide nanotube |
| Q91292732 | Theoretical study of formate, tartrate, tartronate, and glycolate production from 6-carbon trioxylate intermediate in the citric acid cycle |
| Q92835383 | Theoretical study of gallium nitride nanocage as a carrier for 5-fluorouracil anticancer drug |
| Q51021765 | Theoretical study of geometrical and nonlinear optical properties of pyridinum N-phenolate betaine dyes. |
| Q92946940 | Theoretical study of glycine amino acid adsorption on graphene oxide |
| Q50556856 | Theoretical study of hydrogen bond interactions of fluvastatin with ι-carrageenan and λ-carrageenan. |
| Q43162240 | Theoretical study of hydrogen bonding interactions on MDI-based polyurethane |
| Q88574655 | Theoretical study of hydrogen storage in metal hydrides |
| Q81424964 | Theoretical study of hydrogenation of the doubly aromatic B7- cluster |
| Q53318045 | Theoretical study of interactions between electron-deficient arenes and coinage metal anions. |
| Q92985045 | Theoretical study of intramolecular hydrogen bond in selected symmetric "proton sponges" on the basis of DFT and CPMD methods |
| Q83348148 | Theoretical study of isotope effects on the stereodynamics of H⁺+HD and its isotopic variant D⁺+HD |
| Q114228694 | Theoretical study of keto-enol tautomerism in 7-epi-clusianone by quantum chemical calculations of NMR chemical shifts |
| Q46509427 | Theoretical study of methyl group transfer assisted by proton transfer reaction in the N-acylated imidates |
| Q93112723 | Theoretical study of nitrogen cation modified aromatics containing thiophene as π-linker for p-type photosensitizers |
| Q89992453 | Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons |
| Q50877116 | Theoretical study of noncovalent interactions in XCN···YO2H (X = F, Cl, Br, I; Y = P, As, Sb) complexes. |
| Q102320620 | Theoretical study of organic sensitizers based on 2, 6-diphenyl-4H-pyranylidene/1, 3, 4-oxadiazole for dye-sensitized solar cells |
| Q53594739 | Theoretical study of oxidation of monovacancies in hexagonal boron nitride (h-BN) sheet by oxygen molecules. |
| Q88408393 | Theoretical study of penta- and heteropentadienyl beryllium complexes coordinated to hydrogen molecules |
| Q87035663 | Theoretical study of photophysical properties of 1,4-dihydropyrrolo[3,2-b]pyrrole-cored branched molecules with thienylenevinylene arms toward broad absorption spectra for solar cells |
| Q52653874 | Theoretical study of polaron binding energy in conformationally disrupted oligosilanes. |
| Q94954866 | Theoretical study of rhodium(III)-catalyzed synthesis of benzoxepine and coumarin |
| Q88140193 | Theoretical study of solvent effects on RDX crystal quality and sensitivity using an implicit solvation model |
| Q41104072 | Theoretical study of spectroscopic constants and anharmonic force field of SiF2. |
| Q46111658 | Theoretical study of spin-spin coupling across the hydrogen (O-H...N) bond in adenosine derivatives |
| Q46242254 | Theoretical study of stereoselectivity of the [1 + 2] cycloaddition reaction between (1S,3R,8S)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6,4,0,0(1.3)]dodec-9-ene and dibromocarbene using density functional theory (DFT) B3LYP/6-31G*(d). |
| Q39932792 | Theoretical study of structural changes caused by applying mechanical strain on peptide L24. |
| Q82352037 | Theoretical study of structural patterns in CH₂OP₂ isomers |
| Q85281053 | Theoretical study of structure and stability of small gadolinium carboxylate complexes in liquid scintillator solvents |
| Q84252571 | Theoretical study of structure, bonding, and electronic behavior of novel sandwich compounds M₃(C6R6)₂ (M = Ni, Pd, Pt; R = H, F) |
| Q99354289 | Theoretical study of switching characteristics of molecular tweezers based on bis(Zn-salphen) |
| Q40248530 | Theoretical study of tautomers and photoisomers of avobenzone by DFT methods. |
| Q47868810 | Theoretical study of the H + HCN → H + HCN process. |
| Q45004013 | Theoretical study of the NLO responses of some natural and unnatural amino acids used as probe molecules |
| Q49723128 | Theoretical study of the NMR chemical shift of Xe in supercritical condition. |
| Q86934459 | Theoretical study of the Wittig reaction of cyclic ketones with phosphorus ylide |
| Q45776458 | Theoretical study of the adsorption of pentachlorophenol on the pristine and Fe-doped boron nitride nanotubes |
| Q93032822 | Theoretical study of the antioxidant capacity of the flavonoids present in the Annona muricata (Soursop) leaves |
| Q87281765 | Theoretical study of the complementarity in halogen-bonded complexes involving nitrogen and halogen as negative sites |
| Q51605957 | Theoretical study of the cooperative effects between the triel bond and the pnicogen bond in BF3···NCXH2···Y (X = P, As, Sb; Y = H2O, NH3) complexes. |
| Q51842046 | Theoretical study of the correlation between electrostatic hazard and electronic structure for some typical primary explosives. |
| Q53178864 | Theoretical study of the decomposition mechanisms and kinetics of the ingredients RDX in composition B. |
| Q84789977 | Theoretical study of the decomposition of ethyl and ethyl 3-phenyl glycidate |
| Q46784270 | Theoretical study of the dimerization of aqueous beryllium cations |
| Q87472448 | Theoretical study of the effect of N-oxides on the performances of energetic compounds |
| Q90857773 | Theoretical study of the effects of modifying the structures of organic dyes based on N,N-alkylamine on their efficiencies as DSSC sensitizers |
| Q50127985 | Theoretical study of the effects of substituents (F, Cl, Br, CH3, and CN) on the aromaticity of borazine. |
| Q80353504 | Theoretical study of the electron affinities of the alkaline-earth tetramers possessing Td symmetry: Be4 and Mg4 |
| Q82907722 | Theoretical study of the electronic properties of fluorographene |
| Q92190155 | Theoretical study of the electronic structure of mono-bromide of lanthanum molecule including spin-orbit coupling effects |
| Q52641155 | Theoretical study of the electronic structure of mono-chloride of lanthanum molecule including spin-orbit coupling effect. |
| Q87925116 | Theoretical study of the gas-phase thermolysis of 3-methyl-1,2,4,5-tetroxane |
| Q91777735 | Theoretical study of the gas-phase thermolysis reaction of 3,6-dimethyl-1,2,4,5-tetroxane. Methyl and axial-equatorial substitution effects |
| Q46120018 | Theoretical study of the geometrical and electronic structures and thermochemistry of spherophanes |
| Q87984189 | Theoretical study of the heats of formation, detonation properties, and bond dissociation energies of substituted bis-1,2,4-triazole compounds |
| Q48263364 | Theoretical study of the hydroboration reaction of cyclopropane with borane |
| Q44073379 | Theoretical study of the hydrogen abstraction from vitamin-E analogues. The usefulness of DFT descriptors |
| Q87636337 | Theoretical study of the hydrogen bonding and infrared spectroscopy in the cis-vacant polymorph of dioctahedral 2:1 phyllosilicates |
| Q46706774 | Theoretical study of the hydrogen-bonded complexes serotonin-water/hydrogen peroxide |
| Q84148201 | Theoretical study of the interaction between 5-methylcytosine and acrylamide |
| Q52958100 | Theoretical study of the interaction between molecular oxygen and tetraaza macrocyclic manganese complexes. |
| Q83369923 | Theoretical study of the intermolecular H-bonding and intermolecular proton transfer between isocytosine tautomeric forms and R,S-lactic acid |
| Q46316765 | Theoretical study of the kinetics and mechanism of the decomposition of trifluoromethanol, trichloromethanol, and tribromomethanol in the gas phase |
| Q42641487 | Theoretical study of the kinetics of chlorine atom abstraction from chloromethanes by atomic chlorine |
| Q36705672 | Theoretical study of the kinetics of reactions of the monohalogenated methanes with atomic chlorine |
| Q84855287 | Theoretical study of the local reactivity of electrophiles of the type MPR3(+) (M = Cu, Ag, Au; R = -H, -Me, -Ph) |
| Q46759143 | Theoretical study of the mechanism of highly diastereoselective formation of a strained 3-azabicyclo[3.2.0]heptane derivative |
| Q51595455 | Theoretical study of the mechanism of the N-heterocyclic carbene-catalyzed cyclotetramerization of acrylates. |
| Q46699216 | Theoretical study of the novel sandwich compound [Au3Cl3Tr 2]2+. |
| Q86618100 | Theoretical study of the oxidation mechanisms of thiophene initiated by hydroxyl radicals |
| Q44608837 | Theoretical study of the pH-dependent antioxidant properties of vitamin C. |
| Q46558158 | Theoretical study of the pre- and post-translational effects of adenine and thymine tautomers and methyl derivatives |
| Q86590239 | Theoretical study of the reaction mechanism of CH₃NO₂ with NO₂, NO and CO: the bimolecular reactions that cannot be ignored |
| Q44056869 | Theoretical study of the reaction of CH2XO (X = F, Cl, Br) radicals with the NO radical |
| Q90929885 | Theoretical study of the reactions between arsenic and nitrogen oxides during coal combustion |
| Q46247143 | Theoretical study of the reactions of the hydroselenyl radical (HSe●) with the selenenic radical (HSeO●). |
| Q91509451 | Theoretical study of the reduction in sensitivity of copper azide following encapsulation in carbon nanotubes |
| Q39806790 | Theoretical study of the regioselective cyclization of enaminones in the construction of benzofurans and indoles |
| Q87307154 | Theoretical study of the ring expansion reaction mechanism of cyclopropenylidene with azetidine |
| Q44279631 | Theoretical study of the solvatochromism of a donor-acceptor bithiophene |
| Q46927830 | Theoretical study of the solvent effect on the aromaticity of benzene: a NICS analysis. |
| Q53498509 | Theoretical study of the spectroscopic and nonlinear optical properties of trans- and cis-4-hydroxyazobenzene. |
| Q50968199 | Theoretical study of the stabilities and detonation performance of 5-nitro-3-trinitromethyl-1H-1,2,4-triazole and its derivatives. |
| Q47747582 | Theoretical study of the structures and first hyperpolarizabilities of C60Cl n and Li@C60Cl n (n = 4, 6, 8, 10). |
| Q43464797 | Theoretical study of the surface properties of poly(dimethylsiloxane) and poly(tetrafluoroethylene). |
| Q44730435 | Theoretical study of the thermodynamic and burning properties of oxygen-rich hydrazine derivatives--green and powerful oxidants for energetic materials |
| Q43726778 | Theoretical study of the triangular bonding complex formed by carbon tetrabromide, a halide, and a solvent molecule in the gas phase |
| Q51417617 | Theoretical study of two-photon absorption properties and up-conversion efficiency of new symmetric organic π-conjugated molecules for photovoltaic devices. |
| Q102132159 | Theoretical study of α, β unsaturated carbonyl thiophene derivatives to investigate optoelectronic properties toward organic photovoltaics |
| Q46795799 | Theoretical study on absorption and emission spectra of adenine analogues |
| Q86717476 | Theoretical study on alkali-metal doped N3H3 complexes: an in-depth understanding of the origin of electride and alkalide and their large nonlinear optical properties |
| Q85475174 | Theoretical study on aluminum carbide endohedral fullerene-Al4C@C80 |
| Q48043404 | Theoretical study on benzoheterocycle based energetic materials, effect of heterocyclic-fused, conjugation, hydrogen bond, and substitutional group on the detonation performance. |
| Q53532916 | Theoretical study on binding of S100B protein. |
| Q54658362 | Theoretical study on chiral recognition mechanism of methyl mandelate enantiomers on permethylated β-cyclodextrin. |
| Q85648586 | Theoretical study on cooperative effects between X⋯N and X⋯Carbene halogen bonds (X = F,Cl,Br and I) |
| Q43928226 | Theoretical study on electronic spectra and interaction in [Au3]-L-[Au 3] (L = C6F6,Ag+) complexes |
| Q89482778 | Theoretical study on host-guest interaction between pillar[4]arene and molecules or ions |
| Q84534107 | Theoretical study on interactions of β-cyclodextrin with Helicobacter pylori eradicating agent (TG44) |
| Q47577572 | Theoretical study on ion-pair recognition of M(+)X(-) (M = Li, Na, K and X = F, Cl, Br) by formylaminocalix[4]arene derivatives |
| Q43821424 | Theoretical study on isomerization and peptide bond cleavage at aspartic residue. |
| Q45822707 | Theoretical study on modeling and prediction of optical rotation for biodegradable polymers containing α-amino acids using QSAR approaches |
| Q38948017 | Theoretical study on monometallic cyanide cluster fullerenes MCN@C74 (M=Y, Tb). |
| Q89486017 | Theoretical study on noncovalent interaction of molecular tweezers by Zn(II) salphen-azo-crown ether triads receptor |
| Q84282646 | Theoretical study on novel nitrogen-rich energetic compounds of bis(amino)-azobis(azoles) with tetrazene unit |
| Q52686552 | Theoretical study on p-type D-π-A sensitizers with modified π-spacers for dye-sensitized solar cells. |
| Q90905603 | Theoretical study on polynitro imidazo [4, 5-e] oxadiazolo [3, 4-b] pyrazine compounds |
| Q94599896 | Theoretical study on preference of open polymer vs. cyclic products in CO2/epoxide copolymerization with cobalt(III)-salen bifunctional catalysts |
| Q33456951 | Theoretical study on rate constants for the reactions of CF3CH 2NH 2 (TFEA) with the hydroxyl radical at 298 K and atmospheric pressure |
| Q92679257 | Theoretical study on reaction mechanism of synthesis of iridium complexes having cyclometalated acyclic diaminocarbene ancillary ligands |
| Q91480676 | Theoretical study on simultaneous removal of SO2, NO, and Hg0 over graphene: competitive adsorption and adsorption type change |
| Q91557320 | Theoretical study on the activation of C-H bond in ethane by PdX+ (X = F, Cl, Br, H, and CH3) in the gas phase |
| Q45736602 | Theoretical study on the adsorption of phenol on activated carbon using density functional theory. |
| Q87002982 | Theoretical study on the antioxidant properties of 2'-hydroxychalcones: H-atom vs. electron transfer mechanism |
| Q84510620 | Theoretical study on the aromaticity from d-AOs in cationic X(3)(+) (X = Sc, Y, La) clusters |
| Q85398165 | Theoretical study on the binding mechanism between N6-methyladenine and natural DNA bases |
| Q53460054 | Theoretical study on the chemical mechanism of enoyl-CoA hydratase and the form of inhibitor binding. |
| Q45811159 | Theoretical study on the diffusive transport of 2,4,6-trinitrotoluene in polymer-bonded explosive |
| Q85427672 | Theoretical study on the encapsulation of Pd3-based transition metal clusters inside boron nitride nanotubes |
| Q86007958 | Theoretical study on the functionalization of BC₂N nanotube with amino groups |
| Q89533700 | Theoretical study on the gas-phase reaction mechanism of ammonia with nitrous oxide |
| Q46219903 | Theoretical study on the ground state intramolecular proton transfer (IPT) and solvation effect in two Schiff bases formed by 2-aminopyridine with 2-hydroxy-1- naphthaldehyde and 2-hydroxy salicylaldehyde |
| Q85237990 | Theoretical study on the influence of the Mg2+ and Al3+ octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models |
| Q89356309 | Theoretical study on the initial reaction mechanisms of ansa-metallocene zirconium precursor on hydroxylated Si(1 0 0) surface |
| Q82718762 | Theoretical study on the interactions between methanol and imidazolium-based ionic liquids |
| Q91945458 | Theoretical study on the mechanism of N- and α-carbon oxidation of lapatinib catalyzed by cytochrome P450 monooxygenase |
| Q84380137 | Theoretical study on the mechanism of cycloaddition reaction between silylene silylene(H₂Si=Si:) and acetaldehyde |
| Q87610139 | Theoretical study on the mechanisms of polyethylene electrical breakdown strength increment by the addition of voltage stabilizers |
| Q91292487 | Theoretical study on the mechanisms of the decomposition of nitrate esters and the stabilization of aromatic amines |
| Q50219927 | Theoretical study on the metabolic mechanisms of levmepromazine by cytochrome P450. |
| Q39919054 | Theoretical study on the molecular and electronic properties of some substances used for diabetes mellitus treatment. |
| Q46500183 | Theoretical study on the oligomerization mechanisms of bihydroxysilicone |
| Q49907751 | Theoretical study on the optical response behavior to hydrogen chloride gas of a series of Schiff-base-based star-shaped structures. |
| Q46822802 | Theoretical study on the properties and stabilities of complexes formed between SO4(C2v) and isostructure species of CO2, CS2, and SCO. |
| Q48856068 | Theoretical study on the reaction mechanism of carbaryl with OH radicals. |
| Q48808385 | Theoretical study on the reaction mechanism of chlordimeform with OH radicals. |
| Q83395336 | Theoretical study on the series of [Au(3)Cl (3)M (2)] complexes, with M = Li, Na, K, Rb, Cs |
| Q89490132 | Theoretical study on the stability of the complexes A···BX3 [A = CH3NH3+, NH2CHNH2+, NH2CHOH+; B = Sn2+, Pb2+; X = F-, Cl-, Br-, I-] |
| Q84229616 | Theoretical study on the structural, vibrational, and thermodynamic properties of the (Br₂GaN₃)n (n = 1-4) clusters |
| Q89459209 | Theoretical study on the structure and reactions of uranium fluorides |
| Q88188257 | Theoretical study on the structure and stability of [1,2,5] oxadiazolo [3,4-e] [1,2,3,4]-tetrazine-4,6-Di-N-dioxide (FTDO) |
| Q52638518 | Theoretical study on the structures and properties of mixtures of urea and choline chloride. |
| Q51331552 | Theoretical study on the substitution reactions of the germylenoid H2GeLiF with SiH3X (X = F, Cl, Br). |
| Q57560136 | Theoretical study on the tautomerization of 1,5-diaminotetrazole (DAT) |
| Q83335693 | Theoretical study on the thermal decomposition of model compounds for poly (dialkyl fumarate) |
| Q93024178 | Theoretical study on the weak interaction and energy performance of nitroformate salts and nitroformate-based propellant formulations |
| Q47405470 | Theoretically predicted ferrocene analogues with triplet aromatic CB5H5 ligands |
| Q84380134 | Thermal conductivity of silicon and carbon hybrid monolayers: a molecular dynamics study |
| Q92095529 | Thermal decomposition mechanism of O-acetyl-4-O-methylglucurono-xylan |
| Q50049970 | Thermal decomposition of solid phase nitromethane under various heating rates and target temperatures based on ab initio molecular dynamics simulations. |
| Q91777704 | Thermal decomposition of syn- and anti-dihydropyrenes; functional group-dependent decomposition pathway |
| Q51328322 | Thermal reaction of the ionic liquid 1,2-dimethyl-(3-aminoethyl) imidazolium tetrafluoroborate: a kinetic and theoretical study. |
| Q93090240 | Thermal stability and detonation character of nitro-substituted derivatives of imidazole |
| Q91977775 | Thermal stability and electronic properties of boron nitride nanoflakes |
| Q86854765 | Thermal, electronic and ductile properties of lead-chalcogenides under pressure |
| Q96642255 | Thermally induced stress in a nanoconfined gas medium |
| Q43842236 | Thermochemical and kinetics studies of the CH3SH+S (3P) hydrogen abstraction and insertion reactions. |
| Q90905747 | Thermochemistry and kinetic analysis for the conversion of furfural to valuable added products |
| Q47921548 | Thermodynamic DFT analysis of natural gas. |
| Q40521941 | Thermodynamic analysis of fuels in gas phase: ethanol, gasoline and ethanol - gasoline predicted by DFT method |
| Q53518001 | Thermodynamic and conformational insights into the phase transition of a single flexible homopolymer chain using replica exchange Monte Carlo method. |
| Q45717201 | Thermodynamic computational approach to capture molecular recognition in the binding of different inhibitors to the DNA gyrase B subunit from Escherichia coli |
| Q90443848 | Thermodynamics of helix formation in small peptides of varying length in vacuo, in implicit solvent, and in explicit solvent |
| Q90373912 | Thermodynamics study of biokerosene from coconut and palm kernel oils and JP-8 aircraft fuels in the gas phase by the DFT method |
| Q43847050 | Thiophenic compounds adsorption on Na(I)Y and rare earth exchanged Y zeolites: a density functional theory study |
| Q44751045 | Third-order nonlinear optical materials: practical issues and theoretical challenges |
| Q43078859 | Three applications of path integrals: equilibrium and kinetic isotope effects, and the temperature dependence of the rate constant of the [1,5] sigmatropic hydrogen shift in (Z)-1,3-pentadiene. |
| Q51016068 | Three model shapes of Doxorubicin for liposome encapsulation. |
| Q117379297 | Three-dimensional Pharmacophore Hypotheses for the Locust Neuronal Octopamine Receptor (OAR3): 1. Antagonists |
| Q45129444 | Three-dimensional effective mass Schrödinger equation: harmonic and Morse-type potential solutions. |
| Q33994163 | Three-dimensional model of zeaxanthin binding PsbS protein associated with nonphotochemical quenching of excess quanta of light energy absorbed by the photosynthetic apparatus |
| Q46208166 | Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies of various benzodiazepine analogues of gamma-secretase inhibitors |
| Q53260638 | Three-dimensional quantitative structure-activity relationships of pyrrolopyridinone as cell division cycle kinase inhibitors by CoMFA and CoMSIA. |
| Q58767080 | Three-dimensional representation of the many-body quantum state |
| Q44250023 | Three-dimensional solution structure of Tropidechis carinatus venom extract trocarin: a structural homologue of Xa and prothrombin activator |
| Q63214356 | Three-dimensional structure of the catalytic domain of the yeast β-(1,3)-glucan transferase Gas1: a molecular modeling investigation |
| Q84684189 | Thrombin allosteric modulation revisited: a molecular dynamics study |
| Q79169010 | Thrombin inhibitors with novel P1 binding pocket functionality: free energy of binding analysis |
| Q53442624 | Thymine adsorption on two-dimensional boron nitride structures: first-principles studies. |
| Q40544445 | Time-dependent density functional theory calculations of the solvatochromism of some azo sulfonamide fluorochromes. |
| Q82605365 | Time-dependent density functional theory study of the excited-state dihydrogen bonding: clusters of 2-pyridone with diethylmethylsilane and triethylgermanium |
| Q84264868 | Time-dependent density functional theory study on the electronic excited-state hydrogen bonding of the chromophore coumarin 153 in a room-temperature ionic liquid |
| Q90970890 | Time-dependent pair density from the principle of minimum Fisher information |
| Q54697735 | TollML: a database of toll-like receptor structural motifs. |
| Q46523783 | Topochemical models for prediction of cyclin-dependent kinase 2 inhibitory activity of indole-2-ones |
| Q80224809 | Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins |
| Q87440416 | Topological analyses of time-dependent electronic structures: application to electron-transfers in methionine enkephalin |
| Q43263550 | Topological analysis of aromatic halogen/hydrogen bonds by electron charge density and electrostatic potentials |
| Q95446194 | Topological analysis of tetraphosphorus oxides (P4O 6+n (n = 0-4)) |
| Q83072114 | Topological description of the bond-breaking and bond-forming processes of the alkene protonation reaction in zeolite chemistry: an AIM study |
| Q53600203 | Topological insights into the 1/1 diacetyl/water complex gained using a new methodological approach. |
| Q84229613 | Topological properties of some PhSeX compounds |
| Q47993198 | Topological research on diamagnetic susceptibilities of organic compounds |
| Q47577353 | Toward a better understanding of the interaction between TGF-β family members and their ALK receptors. |
| Q94564474 | Toward accurate prediction of amino acid derivatives structure and energetics from DFT: glycine conformers and their interconversions |
| Q30369585 | Toward the virtual screening of Cdc25A phosphatase inhibitors with the homology modeled protein structure. |
| Q91641966 | Towards a comprehensive understanding of the Si(100)-2×1 surface termination through hydrogen passivation using methylamine and methanol: a theoretical approach |
| Q46486621 | Towards a tunable molecular memory that fits into a (10 A)3 cube |
| Q89934311 | Towards an unified chemical model of secondary bonding |
| Q50526784 | Towards new green high energy materials. Computational chemistry on nitro-substituted urea. |
| Q86433361 | Towards predictive docking at aminergic G-protein coupled receptors |
| Q79898316 | Towards superconductivity in hydrides: computational studies of two hypothetical ternary compounds, Yb(II)BeH4 and Cs3Yb(III)H6 |
| Q46046749 | Towards the design of cyclooxygenase (COX) inhibitors based on 4',5 di-substituted biphenyl acetic acid molecules: a QSAR study with a new DFT based descriptor - nucleus independent chemical shift |
| Q50734656 | Towards thermally stable cyclophanediene-dihydropyrene photoswitches. |
| Q92884501 | Tracing chirality, diameter dependence, and temperature-controlling of single-walled carbon nanotube non-covalent functionalization by biologically compatible peptide: insights from molecular dynamics simulations |
| Q45819823 | Trajectory NG: portable, compressed, general molecular dynamics trajectories |
| Q84364332 | Transformation of the θ-phase in Mg-Li-Al alloys: a density functional theory study |
| Q34005610 | Transient pockets on XIAP-BIR2: toward the characterization of putative binding sites of small-molecule XIAP inhibitors |
| Q92578069 | Transit of Procaspase-9 towards its activation. New mechanistic insights from molecular dynamics simulations |
| Q85196222 | Transition energy and potential energy curves for ionized inner-shell states of CO, O2 and N 2 calculated by several inner-shell multiconfigurational approaches |
| Q87696065 | Transition metal doped ZnO nanoclusters for carbon monoxide detection: DFT studies |
| Q86623000 | Transport engineering design of AND and NOR gates with a 1,4-2-phenyl-dithiolate molecule |
| Q51369857 | Transport properties of simple organic molecules in a transmembrane cyclic peptide nanotube. |
| Q83484716 | Transportation behavior of alkali ions through a cell membrane ion channel. A quantum chemical description of a simplified isolated model |
| Q51714740 | Trapping N5 rings and N3 chains on the outer surface of fullerene C60: a theoretical study. |
| Q45193963 | Trends in σ-hole strengths and interactions of F3MX molecules (M = C, Si, Ge and X = F, Cl, Br, I). |
| Q91843336 | Triel bonds in RZH2···NH3: hybridization, solvation, and substitution |
| Q50521465 | Triethanolammonium acetate as a multifunctional ionic liquid in the palladium-catalyzed green Heck reaction. |
| Q48973690 | Trimethylaurintricarboxylic acid inhibits human DNA methyltransferase 1: insights from enzymatic and molecular modeling studies. |
| Q46435977 | Trinitromethyl/trinitroethyl substituted CL-20 derivatives: structurally interesting and remarkably high energy |
| Q51609328 | Triphenylamine-based indoline derivatives for dye-sensitized solar cells: a density functional theory investigation. |
| Q84443907 | Triplet fluoranthenes: aromaticity versus unpaired electrons |
| Q85365330 | Triptan partition in model membranes |
| Q85943768 | Trivalent cations switch the selectivity in nanopores |
| Q33495612 | Trm13p, the tRNA:Xm4 modification enzyme from Saccharomyces cerevisiae is a member of the Rossmann-fold MTase superfamily: prediction of structure and active site |
| Q53117542 | Tunable differential conductance of single wall C/BN nanotube heterostructure. |
| Q53500310 | Tunable electronic properties of ultra-thin boron-carbon-nitrogen heteronanotubes for various compositions. |
| Q50510093 | Tuning electronic structure and photophysical properties of [Ir(ppy)₂(py)₂]+ by substituents binding in pyridyl ligand: a computational study. |
| Q86618097 | Tuning of chalcogen bonds by cation-π interactions: cooperative and diminutive effects |
| Q47921539 | Tuning the electronic and optical properties of NDT-based conjugated polymers by adopting fused heterocycles as acceptor units: a theoretical study. |
| Q57954882 | Two C-terminal ankyrin repeats form the minimal stable unit of the ankyrin repeat protein p18INK4c |
| Q89036272 | Two different pathways for assembling bis-urea in benzene and toluene |
| Q46346532 | Two new atom centered fragment descriptors and scoring function enhance classification of antibacterial activity |
| Q90042456 | Two-dimensional MnC as a potential anode material for Na/K-ion batteries: a theoretical study |
| Q46047930 | Two-dimensional boron nitride structures functionalization: first principles studies |
| Q84567793 | UV-spectroscopy, electronic structure and ozonolytic reactivity of sesquiterpenes: a theoretical study |
| Q93066080 | UV-vis absorption spectra of Sn(IV)tetrakis(4-pyridyl) porphyrins on the basis of axial ligation and pyridine protonation |
| Q87345874 | UV-vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2'-bipy)(dppz)(2,2'-ArPy)]⁺ |
| Q46782372 | Umpolung catalysts: comparative assessments on reactivities |
| Q62567047 | Understanding electrostatic and steric requirements related to hypertensive action of AT1 antagonists using molecular modeling techniques |
| Q46196900 | Understanding structural/functional properties of amidase from Rhodococcus erythropolis by computational approaches |
| Q90622995 | Understanding structure-activity relation in VxOy clusters of varied stoichiometry and sizes through conceptual density functional approach |
| Q90373812 | Understanding the anticorrosive mechanism of a cross-linked supramolecular polymer for mild steel in the condensate water: comprehensive experimental, molecular docking, and molecular dynamics investigations |
| Q43638134 | Understanding the antioxidant behavior of some vitamin molecules: a first-principles density functional approach |
| Q50437886 | Understanding the azeotropic diethyl carbonate-water mixture by structural and energetic characterization of DEC(H2O)(n) heteroclusters. |
| Q50907927 | Understanding the comparative molecular field analysis (CoMFA) in terms of molecular quantum similarity and DFT-based reactivity descriptors. |
| Q53226504 | Understanding the cytotoxicity or cytoprotective effects of biological and synthetic quinone derivatives by redox mechanism. |
| Q84590128 | Understanding the desensitizing mechanism of olefin in explosives: shear slide of mixed HMX-olefin systems |
| Q46930408 | Understanding the domino retro [3+2] cycloaddition/cyclization reaction of bicyclic isoxazolidines in the synthesis of spirocyclic alkaloids. A DFT study |
| Q53398726 | Understanding the effects of the number of pyrazines and their positions on charge-transport properties in silylethynylated N-heteropentacenes. |
| Q52654588 | Understanding the effects on constitutive activation and drug binding of a D130N mutation in the β2 adrenergic receptor via molecular dynamics simulation. |
| Q87584163 | Understanding the high reactivity of triazolinediones in Diels-Alder reactions. A DFT study |
| Q90009251 | Understanding the mechanism of H2S oxidation by flavin-dependent sulfide oxidases: a DFT/IEF-PCM study |
| Q84241405 | Understanding the molecular mechanism of the broad and potent neutralization of HIV-1 by antibody VRC01 from the perspective of molecular dynamics simulation and binding free energy calculations |
| Q90895491 | Understanding the nature of bonding interactions in the carbonic acid dimers |
| Q90762065 | Understanding the physics of non-linear unloading-reloading behavior of metal for springback prediction |
| Q85855482 | Understanding the recognition mechanisms of Zα domain of human editing enzyme ADAR1 (hZα(ADAR1)) and various Z-DNAs from molecular dynamics simulation |
| Q62271485 | Understanding the role of the trifluoromethyl group in reactivity and regioselectivity in [3+2] cycloaddition reactions of enol acetates with nitrones. A DFT study |
| Q39546252 | Understanding the roles of Lys33 and Arg45 in the binding-site stability of LjLTP10, an LTP related to drought stress in Lotus japonicus |
| Q82072060 | Understanding the structure-activity relationship of betulinic acid derivatives as anti-HIV-1 agents by using 3D-QSAR and docking |
| Q59765664 | Understanding the thermal [1s,5s] hydrogen shift isomerization of ocimene |
| Q94557072 | Understanding thermal and organic solvent stability of thermoalkalophilic lipases: insights from computational predictions and experiments |
| Q89324955 | Understanding weakly coordinating anions: tetrakis(pentafluorophenyl)borate paired with inorganic and organic cations |
| Q39744550 | Unique example of amyloid aggregates stabilized by main chain H-bond instead of the steric zipper: molecular dynamics study of the amyloidogenic segment of amylin wild-type and mutants. |
| Q48773292 | Universal short-range ab initio atom-atom potentials for interaction energy contributions with an optimal repulsion functional form. |
| Q48722716 | Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols. |
| Q50954981 | Unsaturated trinuclear iron fluoroborylene complexes. |
| Q99610361 | Unveiling the mechanism and selectivity of [3+2] cycloaddition reactions of benzonitrile oxide to ethyl trans-cinnamate, ethyl crotonate and trans-2-penten-1-ol through DFT analysis |
| Q87475690 | Unzipping of neuronal snare protein with steered molecular dynamics occurs in three steps |
| Q83978761 | Urocanic acid as an efficient hydroxyl radical scavenger: a quantum theoretical study |
| Q34202269 | Use of molecular modeling, docking, and 3D-QSAR studies for the determination of the binding mode of benzofuran-3-yl-(indol-3-yl)maleimides as GSK-3beta inhibitors |
| Q52007426 | Use of psi(alpha)-ETOs in the unified treatment of electronic attraction, electric field and electric field gradient multicenter integrals of screened Coulomb potentials over Slater orbitals. |
| Q44703622 | Usefulness of graphical invariants in quantitative structure-activity correlations of tuberculostatic drugs of the isonicotinic acid hydrazide type |
| Q99595931 | User-friendly interface for fast and easy construction of Dalton input files |
| Q90864025 | Using local softness to reveal oxygen participation in redox processes in cathode materials |
| Q92027126 | Using molecular dynamics simulation to explore the binding of the three potent anticancer drugs sorafenib, streptozotocin, and sunitinib to functionalized carbon nanotubes |
| Q53834032 | Using of TiN-nanotubes and Cu-nanoparticles for conversion of CO2 to hydrocarbon fuels. |
| Q51714832 | Using protein-ligand docking to assess the chemical tractability of inhibiting a protein target. |
| Q50711481 | Using the general-purpose reactivity indicator: challenging examples. |
| Q85328863 | Utilization of theoretical studies of the imprinting ratio to guide experimental research into the molecular imprinted polymers formed using enrofloxacin and methacrylic acid |
| Q43066108 | Valence isomerization of 2-phospha-4-silabicyclo[1.1.0]butane: a high-level ab initio study |
| Q36313028 | Validation of a novel secretion modification region (SMR) of HIV-1 Nef using cohort sequence analysis and molecular modeling |
| Q31065016 | Validation of computational approach to study monomer selectivity toward the template Gallic acid for rational molecularly imprinted polymer design |
| Q53364835 | Validation of the recently developed aromaticity index D3BIA for benzenoid systems. Case study: acenes. |
| Q46181777 | Van der Waals molecular interactions in the organic functionalization of graphane, silicane, and germanane with alkene and alkyne molecules: a DFT-D2 study |
| Q45959574 | Variation of reaction dynamics for OH hydrogen abstraction from glycine between ab initio levels of theory. |
| Q41843589 | Variation of the electronic dipole polarizability on the reaction path. |
| Q41852403 | Variations of the tautomeric preferences and π-electron delocalization for the neutral and redox forms of purine when proceeding from the gas phase (DFT) to water (PCM). |
| Q83264339 | Vector correlations in the F + HO → HF + O reaction and its isotopic variant |
| Q50692507 | Vibrational analysis of a solvated green fluorescent protein chromophore. |
| Q51605960 | Vibrational properties, phonon spectrum and related thermal parameters of β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine: a theoretical study. |
| Q85243245 | Vibrational spectra of an RDX film over an aluminum substrate from molecular dynamics simulations and density functional theory |
| Q30841462 | Vibrational spectral assignments of paraldehyde by ab initio and density functional methods. |
| Q89533674 | Vibrational, thermodynamic, and dielectric properties of ε-CL-20: first-principles calculations |
| Q31136925 | Vibronic coupling to simulate the phosphorescence spectra of Ir(III)-based OLED systems: TD-DFT results meet experimental data. |
| Q33393221 | Vicinity analysis: a methodology for the identification of similar protein active sites |
| Q39756809 | Virtual screening and in vitro assay of potential drug like inhibitors from spices against glutathione-S-transferase of filarial nematodes |
| Q58215959 | Virtual screening for potential inhibitors of bacterial MurC and MurD ligases |
| Q42235598 | Virtual screening of potential inhibitors from TCM for the CPSF30 binding site on the NS1A protein of influenza A virus |
| Q84157452 | Virtual screening of specific chemical compounds by exploring E.coli NAD+-dependent DNA ligase as a target for antibacterial drug discovery |
| Q42214654 | Virtual screening of traditional Chinese medicine (TCM) database: identification of fragment-like lead molecules for filariasis target asparaginyl-tRNA synthetase. |
| Q91216403 | Virtual screening to identify Leishmania braziliensis N-myristoyltransferase inhibitors: pharmacophore models, docking, and molecular dynamics |
| Q38974951 | Viscosity of heptane-toluene mixtures. Comparison of molecular dynamics and group contribution methods. |
| Q92454946 | Water dimer isomers: interaction energies and electronic structure |
| Q98565088 | Water distillation modeling by disjoint CNT-based channels under the influence of external electric fields |
| Q53299730 | Water-assisted isomerization of the [H, C, N, O] system. |
| Q92597345 | Water-assisted peptide bond formation between two double amino acid molecules in the gas phase |
| Q46956248 | Water-mediated potassium acetate intercalation in kaolinite as revealed by molecular simulation |
| Q48556382 | WaterScore: a novel method for distinguishing between bound and displaceable water molecules in the crystal structure of the binding site of protein-ligand complexes. |
| Q48050599 | Well-defined linear Au n (n = 2-4) chains encapsulated in SWCNTs: a DFT study |
| Q47136053 | What do docking and QSAR tell us about the design of HIV-1 reverse transcriptase nonnucleoside inhibitors? |
| Q93143970 | What is semiempirical molecular orbital theory approximating? |
| Q91479992 | What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study |
| Q48047636 | When does a functional correctly describe both the structure and the energy of the transition state? |
| Q57130711 | When finite becomes infinite: convergence properties of vibrational spectra of oligomer chains |
| Q41919466 | When theory meets experiment: the PD-1 challenge |
| Q34591527 | Why are dimethyl sulfoxide and dimethyl sulfone such good solvents? |
| Q92762853 | Why are rhodanines less efficient reagents in Diels-Alder reactions than isorhodanines? A quantum chemical study |
| Q48043185 | Why does β-cyclodextrin prefer to bind nucleotides with an adenine base rather than other 2'-deoxyribonucleoside 5'-monophosphates? |
| Q64034360 | Why is quercetin a better antioxidant than taxifolin? Theoretical study of mechanisms involving activated forms |
| Q85029496 | Why is the crystal shape of TATB is so similar to its molecular shape? Understanding by only its root molecule |
| Q41710589 | Why strategies to control Leishmania spp. multiplication based on the use of proteinase inhibitors should consider multiple targets and not only a single enzyme. |
| Q86255705 | Why tazobactam and sulbactam have different intermediates population with SHV-1 β-lactamase: a molecular dynamics study |
| Q62090854 | XRD and DFT-modelized structures of a pteridine-2,4(1H,3H)-dithione/N,N′-dimethylformamide H-bonded cluster (2:2). MO study of the coordination ability |
| Q48265247 | XXXVII Congreso de Químicos Teóricos de Expresión Latina, Quitel 2011. |
| Q83970664 | XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations |
| Q87971047 | Z-Isomers of (4α→6″, 2α→O→1″)-phenylflavan substituted with R'=R=OH. Conformational properties, electronic structure and aqueous solvent effects |
| Q48874914 | Zinc-, cadmium-, and mercury-containing one-dimensional tetraphenylporphyrin arrays: a DFT study. |
| Q57022272 | Zintl superalkalis as building blocks of supersalts |
| Q44433586 | Zwitterion L-cysteine adsorbed on the Au₂₀ cluster: enhancement of infrared active normal modes |
| Q86553872 | Zwitterionic conformers of pyrrolysine and their interactions with metal ions--a theoretical study |
| Q39426566 | [(B3O3H3)(n)M]+ (n = 1, 2;M = Cu, Ag, Au): a new class of metal-cation complexes |
| Q47870248 | d(A)3d(T)3 and d(G)3d(C)3 B-DNA mini-helixes: the DFT/M06-2x and DFT/B97-D3 comparison of geometrical and energetic characteristics. |
| Q84354791 | dockYard--a repository to assist modeling of protein-protein docking |
| Q82816211 | hβ2R-Gαs complex: prediction versus crystal structure--how valuable are predictions based on molecular modeling studies? |
| Q46052028 | kNNsim: k-nearest neighbors similarity with genetic algorithm features optimization enhances the prediction of activity classes for small molecules |
| Q54194507 | pH dependence of ligand-induced human epidermal growth factor receptor activation investigated by molecular dynamics simulations. |
| Q91659610 | pKa calculations for tautomerizable and conformationally flexible molecules: partition function vs. state transition approach |
| Q35024686 | s-Block metallabenzene: aromaticity and hydrogen adsorption |
| Q100959105 | van der Waals potential: an important complement to molecular electrostatic potential in studying intermolecular interactions |
| Q84032384 | Σ-holes, π-holes and electrostatically-driven interactions |
| Q50439336 | π-Hole interaction: a theoretical insight into the mechanism of SO2 captured by [Et 2NEMim][Tetz] ionic liquids. |
| Q99208079 | π-ring-hole bond around difluoroethyne: stabilization of hydrogen bonding cyclohexamer and dicyclohexamer of ammonia molecules |
| Q92663302 | σ-Holes and Si···N intramolecular interactions |