MOPAC: a semiempirical molecular orbital program

scientific article published on March 1990

MOPAC: a semiempirical molecular orbital program is …
instance of (P31):
review articleQ7318358
scholarly articleQ13442814

External links are
P8978DBLP publication IDjournals/jcamd/Stewart90
P356DOI10.1007/BF00128336
P2888exact matchhttps://scigraph.springernature.com/pub.10.1007/bf00128336
P698PubMed publication ID2197373

P2093author name stringJ J Stewart
P433issue1
P407language of work or nameEnglishQ1860
P921main subjectMOPACQ3841464
P304page(s)1-105
P577publication date1990-03-01
P1433published inJournal of Computer - Aided Molecular DesignQ15766522
P1476titleMOPAC: a semiempirical molecular orbital program
P478volume4

Reverse relations

cites work (P2860)
Q283724021H and 13C nuclear magnetic resonance studies of the sites of protonation in itraconazole and fluconazole
Q392731672',3'-O-Substituted ATP derivatives as potent antagonists of purinergic P2X3 receptors and potential analgesic agents
Q371431582-triazole-substituted adenosines: a new class of selective A3 adenosine receptor agonists, partial agonists, and antagonists
Q627001642D and 3D QSAR studies of diarylpyrimidine HIV-1 reverse transcriptase inhibitors
Q438191703-D QSAR studies on new dibenzyltin(IV) anticancer agents by comparative molecular field analysis (CoMFA).
Q476207373D QSAR studies for the beta-tubulin binding site of microtubule-stabilizing anticancer agents (MSAAs): a pseudoreceptor model for taxanes based on the experimental structure of tubulin
Q479490313D QSAR studies on peroxisome proliferator-activated receptor gamma agonists using CoMFA and CoMSIA.
Q366040363D-QSAR AND CONTOUR MAP ANALYSIS OF TARIQUIDAR ANALOGUES AS MULTIDRUG RESISTANCE PROTEIN-1 (MRP1) INHIBITORS.
Q447114073D-QSAR and docking studies on 4-anilinoquinazoline and 4-anilinoquinoline epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors
Q783250923D-QSAR and molecular modeling of HIV-1 integrase inhibitors
Q340543633D-QSAR studies of latrunculin-based actin polymerization inhibitors using CoMFA and CoMSIA approaches
Q41444993A Novel Class of Dopamine D4 Receptor Ligands Bearing an Imidazoline Nucleus
Q52067596A QSPR model for the prediction of the gas-phase free energies of activation of rotation around the N-C(O) bond.
Q43206017A comparative study of AutoDock and PMF scoring performances, and SAR of 2-substituted pyrazolotriazolopyrimidines and 4-substituted pyrazolopyrimidines as potent xanthine oxidase inhibitors
Q43066701A computational method for the systematic screening of reaction barriers in enzymes: searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic substrate
Q27335004A computational methodology to screen activities of enzyme variants
Q27660772A crystallographic and modelling study of a human telomeric RNA (TERRA) quadruplex
Q57402413A dual‐level Shepard interpolation method for generating potential energy surfaces for dynamics calculations
Q84774002A fluorescence and fluorescence probe study of benzonaphthyridines
Q68243775A molecular model for an anionic opiate μ-receptor: affinity and activation of morphine conformers
Q35064892A neoceptor approach to unraveling microscopic interactions between the human A2A adenosine receptor and its agonists
Q37721461A novel p38 MAPK docking-groove-targeted compound is a potent inhibitor of inflammatory hyperalgesia.
Q45768558A pseudoreceptor modelling study of the varicella-zoster virus and human thymidine kinase binding sites.
Q34186750A reverse combination of structure-based and ligand-based strategies for virtual screening
Q40362619A role for the beta 1-beta 2 loop in the gating of 5-HT3 receptors.
Q44882009A structure-activity relationship study of catechol-O-methyltransferase inhibitors combining molecular docking and 3D QSAR methods
Q38315457A theoretical and experimental study of two thiazole orange derivatives with single- and double-stranded oligonucleotides, polydeoxyribonucleotides and DNA.
Q92335115A theoretical, dynamical evaluation method of the steric hindrance in nitroxide radicals using transition states of model reactions
Q42709418AM1 Study of N-2-Acetylaminofluorene bonded to Deoxyguanosine at the Minor Adduct Site
Q44501183AM1-SM2 and PM3-SM3 parameterized SCF solvation models for free energies in aqueous solution
Q35774198AM1/d-CB1: A Semiempirical Model for QM/MM Simulations of Chemical Glycobiology Systems
Q46062872Adenosine A2A receptor antagonists: new 8-substituted 9-ethyladenines as tools for in vivo rat models of Parkinson's disease
Q42117661An adamantyl-substituted retinoid-derived molecule that inhibits cancer cell growth and angiogenesis by inducing apoptosis and binds to small heterodimer partner nuclear receptor: effects of modifying its carboxylate group on apoptosis, proliferatio
Q60727980An approximation to the mechanism of inhibition of cystein proteases: nucleophilic sulphur addition to Michael acceptors type compounds
Q34653242An inhibitor of human asparagine synthetase suppresses proliferation of an L-asparaginase-resistant leukemia cell line.
Q46029073An optimum strategy for solution chemistry using semiempirical molecular orbital method. II. Primary importance of reproducing electrostatic interaction in the QM/MM framework
Q52033148Analogue based design of MMP-13 (Collagenase-3) inhibitors.
Q33953660Anti-onchocerca Metabolites from Cyperus articulatus: Isolation, In Vitro Activity and In Silico 'Drug-Likeness'.
Q36074450Application of a BOSS-Gaussian interface for QM/MM simulations of Henry and methyl transfer reactions
Q70790876Applications of momentum-space similarity
Q63245839Aromatic propellenes. Part 3. NMR, X-ray crystallography and semi-empirical calculations on the conformational isomerism of 1,2,4,5-tetrakis (pyrazol-1?-yl)-3,6-bis(3?,5?-dimethylpyrazol-1?-yl) benzene
Q43611814Artificial neural network modeling of Kováts retention indices for noncyclic and monocyclic terpenes
Q83387701Arylbenzo[h][1, 6]naphthyridine derivatives: synthesis and photophysical properties
Q46321399Aspects of the mechanism of catalysis of glucose oxidase: a docking, molecular mechanics and quantum chemical study
Q61843805Azanonaborane-pyridine derivatives [(R′C5H4N)B8H11NHR″]: synthesis, structure and some molecular-orbital calculations
Q27732644Batimastat, a potent matrix mealloproteinase inhibitor, exhibits an unexpected mode of binding
Q42004787Binding site and affinity prediction of general anesthetics to protein targets using docking
Q54115996Biochemical characterization of broad-specificity enzymes using multivariate experimental design and a colorimetric microplate assay: characterization of the haloalkane dehalogenase mutants.
Q40579705Blind prediction of SAMPL4 cucurbit[7]uril binding affinities with the mining minima method
Q86746261CH2 (+) transfer to pyridine nucleophiles: a means of producing α-distonic ions
Q36042731Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model
Q52942162Can we separate active from inactive conformations?
Q72320791Changes in solid-state structure of cyclophosphamide monohydrate induced by mechanical treatment and storage
Q57393690Chapter 17 The Supporting Role of Molecular Modelling and Computational Chemistry in Polymer Analysis
Q73803695Characteristics of the ligand-binding site interaction for a series of arecoline-derived muscarinic agonists: a quantum chemical study
Q40473550Characterization of Protonated Model Disaccharides from Tandem Mass Spectrometry and Chemical Dynamics Simulations.
Q90712574Characterization of the Impact of Drug Metabolism on the Gas-Phase Structures of Drugs Using Ion Mobility-Mass Spectrometry
Q42062407Characterization of the allosteric binding pocket of human liver fructose-1,6-bisphosphatase by protein crystallography and inhibitor activity studies
Q27093408Chemical Markup, XML, and the World Wide Web. 5. Applications of Chemical Metadata in RSS Aggregators
Q89052813Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations
Q70661457Chiral chromatography and multivariate quantitative structure-property relationships of benzimidazole sulphoxides
Q73013892Classical QSAR and comparative molecular field analyses of the host-guest interaction of organic molecules with cyclodextrins
Q39539359Classification Models for Predicting Cytochrome P450 Enzyme-Substrate Selectivity
Q47622495Classification of HIV protease inhibitors on the basis of their antiviral potency using radial basis function neural networks
Q43608956CoMFA-SIMCA model for antichagasic nitrofurazone derivatives
Q33423060Combinatorial library synthesis and biological evaluation of pyrazolo[4,3-e][1,4]diazepine as a potential privileged structure
Q28817938Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7
Q43932171Combined QM/MM study of the opsin shift in bacteriorhodopsin
Q40592031Compactness aromaticity of atoms in molecules
Q79859170Comparative QSAR studies on peptide deformylase inhibitors
Q40547496Comparative binding energy analysis of haloalkane dehalogenase substrates: modelling of enzyme-substrate complexes by molecular docking and quantum mechanical calculations.
Q27734932Compared structures of the free nicotinic acetylcholine receptor main immunogenic region (MIR) decapeptide and the antibody-bound [A76]MIR analogue: a molecular dynamics simulation from two-dimensional NMR data
Q92935782Comparison of Charge Derivation Methods Applied to Amino Acid Parameterization
Q64112563Comparison of conformer distributions in the crystalline state with conformational energies calculated by ab initio techniques
Q35543923Computational identification and binding analysis of orphan human cytochrome P450 4X1 enzyme with substrates.
Q45769614Computational studies of the binding site of alpha1A-adrenoceptor antagonists
Q57617915Computer simulation of crystal-liquid interface: application to wettability of solids
Q73271974Computer-assisted comparison of the structural and electronic dispositions of ebastine and terfenadine
Q36877150Computer-assisted drug design. Part I. Conditions in the 1980s
Q52061475Computing the relative gas-phase populations of C60 and C70: beyond the traditional delta H(fo),298 scale.
Q92913974Concentration dependent energy levels shifts in donor-acceptor mixtures due to intermolecular electrostatic interaction
Q59505724Conformational analysis of heterocyclic analogues of 5,6,11,12-tetrahydrodibenzo[a,e]cyclooctene: 6,7,14,15-tetrahydrobisbenzimidazo[1,2-a:1′,2′-e][1,5]diazocine and 6,7,13,14-tetrahydrobispyrido[1,2-a:1′,2′-e]diazocinediium dibromide
Q59480598Conformational analysis of α-methoxyketones. A photoelectron spectroscopic investigation of 3-methoxybicyclo[2.2.1]heptan-2-ones
Q40328981Conformational dynamics of the ligand-binding domain of inward rectifier K channels as revealed by molecular dynamics simulations: toward an understanding of Kir channel gating.
Q42164300Conformational spaces of Cinchona alkaloids.
Q46784583Conformational spaces of the gastrointestinal antisecretory chiral drug omeprazole: stereochemistry and tautomerism
Q56705251Consensus Structure Elucidation Combining GC/EI-MS, Structure Generation, and Calculated Properties
Q57004244Correlation of aerobic biodegradability of sulfonated azo dyes with the chemical structure
Q27746979Crystal structure of DNA photolyase from Anacystis nidulans
Q27635959Crystal structures of the semireduced and inhibitor-bound forms of cyclic nucleotide phosphodiesterase from Arabidopsis thaliana
Q35646599Current Challenges in Development of a Database of Three-Dimensional Chemical Structures
Q24796085Cyclohexenyl nucleic acids: conformationally flexible oligonucleotides
Q44043934Cytisine derivatives as high affinity nAChR ligands: synthesis and comparative molecular field analysis
Q46431115Deep Learning to Predict the Formation of Quinone Species in Drug Metabolism
Q43712682Dependence of GC-RRTs on the electrical charge at substituents of chlorinated dioxins and related compounds
Q43712685Dependence of GC-RRTs on the solvent-accessible surface area of dioxins and related compounds
Q34426546Dependence of nucleotide physical properties on their placement in codons and determinative degree.
Q33918829Design and discovery of novel monastrol-1,3,5-triazines as potent anti-breast cancer agent via attenuating Epidermal Growth Factor Receptor tyrosine kinase
Q42536067Design and synthesis of simplified sordaricin derivatives as inhibitors of fungal protein synthesis
Q37735940Design, synthesis and evaluation in an LPS rodent model of neuroinflammation of a novel 18F-labelled PET tracer targeting P2X7.
Q74147612Determinants of recognition of ligands binding to benzodiazepine receptor/GABA(A) receptors initiating sedation
Q43540292Determination of interconversion barriers by dynamic gas chromatography: epimerization of chalcogran
Q82510087Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. I.
Q30383562Determination of side-chain-rotamer and side-chain and backbone virtual-bond-stretching potentials of mean force from AM1 energy surfaces of terminally-blocked amino-acid residues, for coarse-grained simulations of protein structure and folding. II
Q33260986Development and application of hybrid structure based method for efficient screening of ligands binding to G-protein coupled receptors
Q39872767Development of an Interaction Assay between Single-Stranded Nucleic Acids Trapped with Silica Particles and Fluorescent Compounds
Q89453315Differences in PpAAT1 activity in high- and low-aroma peach varieties affect γ-decalactone production
Q41601970Differential potentiation of GABAA receptor function by two stereoisomers of diimidazoquinazoline analogues
Q44335475Differentiation of delta, mu, and kappa opioid receptor agonists based on pharmacophore development and computed physicochemical properties
Q35151028Dipole preserving and polarization consistent charges
Q44094461Discrimination between agonists and antagonists by the alpha-amino-3-hydroxy-5-methyl-4-isoxazole propionic acid-selective glutamate receptor. A mutation analysis of the ligand-binding domain of GluR-D subunit
Q34540985Docking studies of agonists and antagonists suggest an activation pathway of the A3 adenosine receptor
Q28732341Drug design for ever, from hype to hope
Q37351750Effect of Substitution on the Aniline Moiety of the GPR88 Agonist 2-PCCA: Synthesis, Structure-Activity Relationships, and Molecular Modeling Studies
Q84742999Effect of donor-acceptor chromophores on photophysical properties of newly synthesized pyrazolo-pyrrolo-pyrimidines (PPP)
Q85113018Effect of specific solute-solvent interaction and electron donor-acceptor substituents of novel pyrazolo naphthyridines on fluorescence
Q31140508Electronic absorption spectra of amino substituted anthraquinones and their interpretation using the ZINDO/S and AM1 methods
Q73364972Electronic spectra of 1-methyl and 2-methyl phenanthrenes and their radical cations
Q44554590Enantioselectivity of epoxide hydrolase catalysed oxirane ring opening: a 3D QSAR study.
Q44458312Enantioseparation of racemic 4-aryl-3,4-dihydro-2(1H)-pyrimidones on chiral stationary phases based on 3,5-dimethylanilides of N-(4-alkylamino-3,5-dinitro)benzoyl L-alpha-amino acids.
Q78215849Energetics of the c(2 x 2) reconstruction of the beta -SiC(100) surface
Q58218144Eu(III) and Gd(III) complexes with pirazyne-2-carboxylic acid: luminescence and modelling of the structure and energy transfer process
Q73798633Evaluation of a novel infrared range vibration-based descriptor (EVA) for QSAR studies. 1. General application
Q41932988Evaluation of complexation ability using a sensor electrode chip equipped with a wireless screening system
Q40931321Evolutionary algorithms in computer-aided molecular design
Q60064436Experimental and theoretical electronic charge densities in molecular crystals
Q36342342Exploring distal regions of the A3 adenosine receptor binding site: sterically constrained N6-(2-phenylethyl)adenosine derivatives as potent ligands.
Q34394583Exploring the binding of BACE-1 inhibitors using comparative binding energy analysis (COMBINE).
Q36972606Extension of the PDDG/PM3 Semiempirical Molecular Orbital Method to Sulfur, Silicon, and Phosphorus
Q52528201Fine specificity of antigen binding to two class I major histocompatibility proteins (B*2705 and B*2703) differing in a single amino acid residue.
Q58225312Force field parametrization of 1,3-dihydroimidazol-2-one
Q40150469Free energy calculations and molecular dynamics simulations of wild-type and variants of the DNA-EcoRI complex
Q57235386Frontier Bonds in QM/MM Methods: A Comparison of Different Approaches
Q33719840Frontier orbitals in chemical and biological activity: quantitative relationships and mechanistic implications
Q40546891Fundamentals of drug design from a biophysical viewpoint
Q52373585GREEN: a program package for docking studies in rational drug design.
Q51992733Gaussian mapping of chemical fragments in ligand binding sites.
Q35031505Hemoglobin binding of aromatic amines: molecular dosimetry and quantitative structure-activity relationships for N-oxidation
Q35031071Hemoglobin binding of arylamines and nitroarenes: molecular dosimetry and quantitative structure-activity relationships
Q106952061High Performance Computational Chemistry; NWChem and Fully Distributed Parallel Applications
Q43542762High affinity central benzodiazepine receptor ligands. Part 2: quantitative structure-activity relationships and comparative molecular field analysis of pyrazolo[4,3-c]quinolin-3-ones.
Q44646742High affinity central benzodiazepine receptor ligands. Part 3: insights into the pharmacophore and pattern recognition study of intrinsic activities of pyrazolo[4,3-c]quinolin-3-ones.
Q30719622Hydrogen bonding descriptors in the prediction of human in vivo intestinal permeability
Q52376641Hydrophile-lipophile balance of alkyl ethoxylated surfactants as a function of intermolecular energies.
Q88782377Hydroxylated Polybrominated Diphenyl Ethers Exert Estrogenic Effects via Non-Genomic G Protein-Coupled Estrogen Receptor Mediated Pathways
Q30978537Identification of a new chemical class of potent angiogenesis inhibitors based on conformational considerations and database searching
Q36929166Identification, characterization and molecular adaptation of class I redox systems for the production of hydroxylated diterpenoids
Q77752287Importance of tautomers in the chemical behavior of tetracyclinesdagger
Q77803601Improved semiempirical heats of formation through the use of bond and group equivalents
Q41779092Improved, selective, human intestinal carboxylesterase inhibitors designed to modulate 7-ethyl-10-[4-(1-piperidino)-1-piperidino]carbonyloxycamptothecin (Irinotecan; CPT-11) toxicity
Q36672611In Silico Design and Evaluation of Carboxylesterase Inhibitors.
Q43152119In silico binding characteristics between human histamine H1 receptor and antagonists
Q41894279In silico screening of 393 mutants facilitates enzyme engineering of amidase activity in CalB.
Q51561102In vitro and in vivo activity of 16,17-dehydro-epipregnanolones: 17,20-bond torsional energy analysis and D-ring conformation.
Q36091954Inhibition of CYP2B4 by the mechanism-based inhibitor 2-ethynylnaphthalene: inhibitory potential of 2EN is dependent on the size of the substrate
Q46917514Inhibition of adenosine kinase by phosphonate and bisphosphonate derivatives
Q92493105Inhibitory Effects of Quercetin and Its Human and Microbial Metabolites on Xanthine Oxidase Enzyme
Q35083854Insight into the phosphodiesterase mechanism from combined QM/MM free energy simulations
Q58773595Interaction of 2'R-ochratoxin A with Serum Albumins: Binding Site, Effects of Site Markers, Thermodynamics, Species Differences of Albumin-binding, and Influence of Albumin on Its Toxicity in MDCK Cells
Q34093031Interaction of the sigma(2) receptor ligand PB28 with the human nucleosome: computational and experimental probes of interaction with the H2A/H2B dimer
Q30439916Interaction of transported drugs with the lipid bilayer and P-glycoprotein through a solvation exchange mechanism
Q90264468Interactions of zearalenone and its reduced metabolites α-zearalenol and β-zearalenol with serum albumins: species differences, binding sites, and thermodynamics
Q73481296Internal glucose residue loss in protonated O-diglycosyl flavonoids upon low-energy collision-induced dissociation
Q45171524Investigation of the inhibition pathway of glucosamine synthase by N3-(4-methoxyfumaroyl)-L-2,3-diaminopropanoic acid by semiempirical quantum mechanical and molecular mechanics methods.
Q43902837Lectin-sugar interaction. Calculated versus experimental binding energies
Q48296707Ligand binding to I2 imidazoline receptor: the role of lipophilicity in quantitative structure-activity relationship models.
Q36717977Ligand interaction, binding site and G protein activation of the mu opioid receptor
Q45200526MNDO study of the mechanism of the inhibition of cysteine proteinases by diazomethyl ketones.
Q58557787Mapping Free Energy Pathways for ATP Hydrolysis in the ABC Transporter HlyB by the String Method
Q54578344Mechanism of enhanced conversion of 1,2,3-trichloropropane by mutant haloalkane dehalogenase revealed by molecular modeling.
Q73280911Mechanism of thiyl radical-catalyzed isomerization of unsaturated fatty acid residues in homogeneous solution and in liposomes
Q34564142Mechanism-based common reactivity pattern (COREPA) modelling of aryl hydrocarbon receptor binding affinity
Q40662412Mechanism-based quantitative structure-activity relationships for the inhibition of substituted phenols on germination rate of Cucumis sativus
Q57441239Mechanistic aspects of biological redox reactions involving NADH. Part 5.—AM1 transition-state studies for the pyruvate–L-lactate interconversion inL-lactate dehydrogenase
Q30363020Metal Ion Modeling Using Classical Mechanics
Q40028855Modeling Epoxidation of Drug-like Molecules with a Deep Machine Learning Network.
Q37209287Modeling Reactivity to Biological Macromolecules with a Deep Multitask Network.
Q44312646Modeling the chromatographic enantioseparation of aryl- and hetarylcarbinols on ULMO, a brush-type chiral stationary phase, by 3D-QSAR techniques
Q51890645Modeling the excitation wavelengths (lambda(ex)) of boronic acids.
Q52289432Modelling steric effects in DNA-binding platinum(II)-am(m)ine complexes.
Q73233205Modelling the catalytic reaction in human aldose reductase
Q63214164Molecular determinants of recognition and activation at GABAA/benzodiazepine receptors
Q39123294Molecular dynamics and principal components analysis of human telomeric quadruplex multimers
Q78043568Molecular electrostatic potentials as input for the alignment of HIV-1 integrase inhibitors in 3D QSAR
Q91656381Molecular engineering of organic semiconductors enables noble metal-comparable SERS enhancement and sensitivity
Q28538414Molecular features related to HIV integrase inhibition obtained from structure- and ligand-based approaches
Q60064443Molecular geometry versus crystal packing in N -methyl- N -(2-nitrophenyl) cinnamanilide: an experimental charge density study
Q36727886Molecular interaction study of N1-p-fluorobenzyl-cymserine with TNF-α , p38 kinase and JNK kinase.
Q58862097Molecular modeling of plant metabolites with anti-Onchocerca activity
Q57402503Molecular modeling of solvation. Cl−(D2O)
Q43188990Molecular modeling studies on the human neuropeptide S receptor and its antagonists
Q48402932Molecular surface electrostatic potentials and anesthetic activity.
Q57004361Multivariate mode-of-action analysis of acute toxicity of phenols
Q58009242NAMD goes quantum: an integrative suite for hybrid simulations
Q47825064Nanostructured organic semiconductor films for molecular detection with surface-enhanced Raman spectroscopy.
Q43844943Neuronal nicotinic receptor agonists: a multi-approach development of the pharmacophore
Q90309042New Arylethanolimidazole Derivatives as HO-1 Inhibitors with Cytotoxicity against MCF-7 Breast Cancer Cells
Q43669113New cyclohexadienone derivatives: preparation and chiral discrimination in high-pressure Diels-Alder cycloadditions
Q57018275New force-field parameters for use in molecular simulations of s-triazine and cyanurate-containing systems. 1 — derivation and molecular structure synopsis
Q28658148Novel molecular targets of dezocine and their clinical implications
Q92802793On the discovery of a potential survivin inhibitor combining computational tools and cytotoxicity studies
Q86898219On the structure of bacteriochlorophyll molecular aggregates in the chlorosomes of green bacteria. A molecular modelling study
Q47945828On the transferability of hydration‐parametrized continuum electrostatics models to solvated binding calculations
Q36316851Orthogonal activation of the reengineered A3 adenosine receptor (neoceptor) using tailored nucleoside agonists
Q51640473PDDG/PM3 and PDDG/MNDO: improved semiempirical methods.
Q39407441Pharmacophore, QSAR, and ADME based semisynthesis and in vitro evaluation of ursolic acid analogs for anticancer activity.
Q30607987Photochemically induced nuclear spin polarization in reaction centers of photosystem II observed by 13C-solid-state NMR reveals a strongly asymmetric electronic structure of the P680(.+) primary donor chlorophyll
Q28652689Photosynthesis in hydrogen-dominated atmospheres
Q35082800Physics-based potentials for the coupling between backbone- and side-chain-local conformational states in the UNited RESidue (UNRES) force field for protein simulations
Q36576834Polarized Molecular Orbital Model Chemistry. II. The PMO Method
Q73253751Possible ligand-receptor interactions for NK1 antagonists as observed in their crystal structures
Q34311886Predicting glass transition temperatures of polyarylethersulphones using QSPR methods
Q34249481Prediction of SAMPL3 host-guest binding affinities: evaluating the accuracy of generalized force-fields
Q44288159Prediction of dihydrofolate reductase inhibition and selectivity using computational neural networks and linear discriminant analysis
Q86746679Preface : From mechanistic studies to applications in risk assessment
Q35119322Probing the binding site of the A1 adenosine receptor reengineered for orthogonal recognition by tailored nucleosides.
Q34181032Profiling charge complementarity and selectivity for binding at the protein surface
Q73595107Protolytic constants of nizatidine, ranitidine and N,N'-dimethyl-2-nitro-1,1-ethenediamine; spectrophotometric and theoretical investigation
Q58819049Pyroelectric properties and dielectric hysteresis of a poly(vinyl alcohol) with azobenzene-alkoxy side chains
Q43696824QSAR and molecular graphics analysis of N2-phenylguanines as inhibitors of herpes simplex virus thymidine kinases
Q30676670QSPR models derived for the kinetic data of the gas-phase homolysis of the carbon-methyl bond
Q73137777Quantitative structure-activity relationship (QSAR) study of polyhydroxyxanthones
Q77593930Quantitative structure-activity relationships for the inhibition toxicity to root elongation of Cucumis sativus of selected phenols and interspecies correlation with Tetrahymena pyriformis
Q44528611Quantitative structure-property relationship studies of migration index in microemulsion electrokinetic chromatography using artificial neural network
Q58329258Quantum chemical and spectroscopic study of the structure of 2-acetylindan-1,3-dione complexes with metal(II) ions
Q57004396Quantum chemical approach to estimate physicochemical compound properties: Application to substituted benzenes
Q33655509Quantum mechanical force field for hydrogen fluoride with explicit electronic polarization
Q37106162Quantum mechanical force field for water with explicit electronic polarization
Q30525178RS-Predictor models augmented with SMARTCyp reactivities: robust metabolic regioselectivity predictions for nine CYP isozymes
Q42022954RS-predictor: a new tool for predicting sites of cytochrome P450-mediated metabolism applied to CYP 3A4.
Q34727706Rational design of nonnatural peptides as high-affinity ligands for the HLA-B*2705 human leukocyte antigen
Q44032798Reactivity profiles of ligands of mammalian retinoic acid receptors: a preliminary COREPA analysis
Q34065583Receptor site and stereospecifity of dihydrolipoamide dehydrogenase for R- and S-lipoamide: a molecular modeling study
Q39251743Receptor-based virtual screening and biological characterization of human apurinic/apyrimidinic endonuclease (Ape1) inhibitors
Q44378325Regioselective substitution of 6,7-dichloroquinoline-5,8-dione: synthesis and X-ray crystal structure of 4a,10,11-triazabenzo[3,2-a]fluorene-5,6-diones
Q30152782Relative Orientation of POTRA Domains from Cyanobacterial Omp85 Studied by Pulsed EPR Spectroscopy.
Q63916807Relative binding orientations of adenosine A1 receptor ligands — A test case for Distributed Multipole Analysis in medicinal chemistry
Q28468104SAM1; The first of a new series of general purpose quantum mechanical molecular models
Q44555600Self-organizing molecular field analysis on alpha(1a)-adrenoceptor dihydropyridine antagonists
Q61455949Semiempirical calculations of the oxygen equilibrium isotope effect on binding of oxamate to lactate dehydrogenase
Q36485483Semisynthetic latrunculin derivatives as inhibitors of metastatic breast cancer: biological evaluations, preliminary structure-activity relationship and molecular modeling studies
Q39752159Sequence-specific artificial ribonucleases. I. Bis-imidazole-containing oligonucleotide conjugates prepared using precursor-based strategy
Q52273177Similarity searching in files of three-dimensional chemical structures: representation and searching of molecular electrostatic potentials using field-graphs.
Q50089377Simple and alpha,beta-unsaturated aldehydes: correct prediction of genotoxic activity through structure-activity relationship models.
Q39469198Simulation and Comparative Analysis of Different Binding Modes of Non-nucleoside Agonists at the A2A Adenosine Receptor.
Q41692310Simulation and comparative analysis of binding modes of nucleoside and non-nucleoside agonists at the A2B adenosine receptor
Q74330781Simultaneous modeling of the Kovats retention indices on OV-1 and SE-54 stationary phases using artificial neural networks
Q41289680Site of reactivity models predict molecular reactivity of diverse chemicals with glutathione.
Q37280604Soluble 3',6-substituted indirubins with enhanced selectivity toward glycogen synthase kinase -3 alter circadian period
Q34495238Solvent System Selection Strategies in Countercurrent Separation
Q47857120Spectroscopic study of the interaction of styrylcyanine dyes Sbo, Sil and their derivatives with bovine serum albumin
Q61632828Spectroscopic, crystallographic and computational studies of the formation and isomerization of cyclic acetals and ketals of pentonolactones
Q27902309Standards-based curation of a decade-old digital repository dataset of molecular information
Q40902451Strategies for indirect computer-aided drug design.
Q104989312Structural analysis of 3-α-acetyl-20(29)-lupene-24-oic acid, a novel pentacyclic triterpene isolated from the gum resin ofBoswellia serrata, by NMR spectroscopy
Q61796458Structural analysis of a calix[4]arene-based Platonic Micelle
Q32065800Structural analysis of an anti-estradiol antibody
Q105030570Structural analysis of pentacyclic triterpenes from the gum resin ofBoswellia serrataby NMR spectroscopy
Q91966549Structural and Dynamic Characterizations Highlight the Deleterious Role of SULT1A1 R213H Polymorphism in Substrate Binding
Q27639819Structural and immunological characterisation of heteroclitic peptide analogues corresponding to the 600-612 region of the HIV envelope gp41 glycoprotein
Q79210645Structural basis for the enzymatic resistance of the GM2 ganglioside
Q92546443Structural diversification during glucosinolate breakdown: mechanisms of thiocyanate, epithionitrile and simple nitrile formation
Q63435801Structure and tautomerism of 3(5)-amino-5(3)-arylpyrazoles in the solid state and in solution: An X-ray and NMR study
Q73061995Structure and vibrational study of the trimethylammonium hexafluorosilicate [(CH3)3NH]2SiF6 compound
Q67509932Structure-activity relationship between the 3D distribution of the electrophilicity of sugar derivatives and their cytotoxic and antiviral properties
Q44356945Structure-activity relationship study of human liver microsomes-catalyzed hydrolysis rate of ester prodrugs of MENT by comparative molecular field analysis (CoMFA).
Q63185233Structure-activity relationships for chloro- and nitrophenol toxicity in the pollen tube growth test
Q24314473Structure-based dissection of the active site chemistry of leukotriene A4 hydrolase: implications for M1 aminopeptidases and inhibitor design
Q77631249Structure-mutagenicity relationships in 2-furylethylene derivatives. A molecular orbital study of the role of nitro groups
Q52658020Structure/Function Analysis of Cotton-Based Peptide-Cellulose Conjugates: Spatiotemporal/Kinetic Assessment of Protease Aerogels Compared to Nanocrystalline and Paper Cellulose.
Q79158926Structure–activity relationships for the mutagenicity and carcinogenicity of simple and α‐β unsaturated aldehydes
Q62511377Structure—property relationships and momentum space quantities: Hammett σ—constants
Q46602331Studies addressing the importance of charge in the binding of fosmidomycin-like molecules to deoxyxylulosephosphate reductoisomerase
Q57617921Study of the effect of solvent on the morphology of crystals using molecular simulation: application to α-resorcinol and N-n-octyl-D-gluconamide
Q89935877Substituent Effect on Absorption and Fluorescence Properties of Thieno[3, 2-c]Pyridine Derivatives
Q43883370Synthesis and Study the Effect of Donor-Acceptor Substituent on Fluorescence Behavior of Thieno[3, 2-c]pyridine Derivatives
Q73409171Synthesis and biological evaluation of a conformationally free seco-analogue of the immunosuppressant FR901483
Q43796589Synthesis and evaluation of new antagonists of bacterial quorum sensing in Vibrio harveyi.
Q82861976Synthesis and fluorescence investigation of differently substituted benzo[b][1,8]naphthyridines: interaction with different solvents and bovine serum albumin (BSA)
Q64167048Synthesis and molecular structure of new O/N/O ligands: Bis-phenol-pyridine and bis-phenol-pyrazole
Q42549477Synthesis of N-glyoxylyl peptides and their in vitro evaluation as HIV-1 protease inhibitors
Q43261079Synthesis of novel spiro-oxazino-quinoline derivatives and study of their photophysical properties
Q84940975Synthesis of pyrazolopyridine annulated heterocycles and study the effect of substituents on photophysical properties
Q57610330Synthesis, X-ray absorption spectroscopy and purification of the seleno-bis (S-glutathionyl) arsinium anion from selenide, arsenite and glutathione
Q34185159TRITON: graphic software for rational engineering of enzymes.
Q32060610Temperature dependence of DCDD/F isomer distributions from chlorophenol precursors
Q90190626Testing the Pharmacokinetic Interactions of 24 Colonic Flavonoid Metabolites with Human Serum Albumin and Cytochrome P450 Enzymes
Q39870318The Length and Flexibility of the 2-Substituent of 9-Ethyladenine Derivatives Modulate Affinity and Selectivity for the Human A2A Adenosine Receptor
Q63353683The QSPR-THESAURUS: the online platform of the CADASTER project
Q74149002The cannabinoid receptor: computer-aided molecular modeling and docking of ligand
Q78177471The citrus flavonoid naringenin impairs the in vitro infection of human cells by Zika virus.
Q78139185The design and synthesis of inhibitors of adenosine 5'-monophosphate deaminase
Q58214430The design, synthesis, and evaluation of chromophores for second‐harmonic generation in a polymer waveguide
Q24188395The eNanoMapper database for nanomaterial safety information
Q33563883The 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
Q36964787The electrostatic response of water to neutral polar solutes: implications for continuum solvent modeling
Q39272294The first low microM SecA inhibitors
Q86674880The importance of charge-separation reactions in tandem mass spectrometry of doubly protonated angiotensin II formed by electrospray ionization: Experimental considerations and structural implications
Q46583141The infrared and Raman spectra of ethylammonium hexafluorosilicate [C2H5NH3]2SiF6.
Q37345648The marine natural-derived inhibitors of glycogen synthase kinase-3beta phenylmethylene hydantoins: In vitro and in vivo activities and pharmacophore modeling
Q39676663The perspectives of computational chemistry modeling
Q27748069The structure of glycogen phosphorylase b with an alkyldihydropyridine-dicarboxylic acid compound, a novel and potent inhibitor
Q48249106The synthesis of (R)- and (S)-[N-methyl-11C]beta, beta-difluoromethamphetamine for the investigation of the binding mechanism of biogenic amines in vivo
Q73942443The use of atomic charges and orbital energies as hydrogen-bonding-donor parameters for QSAR studies: comparison of MNDO, AM1 and PM3 methods
Q46578260The use of local surface properties for molecular superimposition.
Q30313833The α-Terpineol to 1,8-Cineole Cyclization Reaction of Tobacco Terpene Synthases.
Q44275790Theoretical interpretation of electronic absorption and emission transitions in 9-acridinones
Q46865333Three-dimensional quantitative structure-activity relationship (3D QSAR) and pharmacophore elucidation of tetrahydropyran derivatives as serotonin and norepinephrine transporter inhibitors.
Q38562048Three-dimensional quantitative structure-activity relationships of steroid aromatase inhibitors
Q36279197Three-dimensional structure of the complex of 4-guanidino-Neu5Ac2en and influenza virus neuraminidase
Q36258232Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulations
Q71785838Treatment of ionic species in force-field calculations: Sulfate and carboxylate groups in carbohydrates
Q27664256Understanding the key factors that control the inhibition of type II dehydroquinase by (2R)-2-benzyl-3-dehydroquinic acids
Q57836254Unique formation of oxapentacycloundecanones by catalytic flash vacuum thermolysis of tricyclo[5.2.1.02,6]decenone epoxides using mineral solid acids
Q36676396Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential
Q56749500VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface
Q33378588VSDMIP: virtual screening data management on an integrated platform.
Q64017925X-Ray and theoretical structural study of novel 5,6,7,8-tetrahydrobenzo-4H-pyrans

Q3841464MOPACdescribed by sourceP1343

Search more.