| scholarly article | Q13442814 |
| P2093 | author name string | Day TJ | |
| Friesner RA | |||
| Honig B | |||
| Jacobson MP | |||
| Pincus DL | |||
| Rapp CS | |||
| Shaw DE | |||
| P433 | issue | 2 | |
| P407 | language of work or name | English | Q1860 |
| P304 | page(s) | 351-67 | |
| P577 | publication date | 2004-05-01 | |
| P1433 | published in | Proteins | Q7251514 |
| P1476 | title | A hierarchical approach to all-atom protein loop prediction | |
| P478 | volume | 55 |
| Q47257443 | 2-Methoxyestradiol Affects Mitochondrial Biogenesis Pathway and Succinate Dehydrogenase Complex Flavoprotein Subunit A in Osteosarcoma Cancer Cells |
| Q92019709 | 2-Phenyloxazole-4-carboxamide as a Scaffold for Selective Inhibition of Human Monoamine Oxidase B |
| Q38927564 | 2-methoxyestradiol impacts on amino acids-mediated metabolic reprogramming in osteosarcoma cells by its interaction with NMDA receptor. |
| Q98466720 | A Closer Look at Anandamide Interaction With TRPV1 |
| Q59792900 | A Computational Assay that Explores the Hemagglutinin/Neuraminidase Functional Balance Reveals the Neuraminidase Secondary Site as a Novel Anti-Influenza Target |
| Q27345100 | A Hydrogen-Bonded Polar Network in the Core of the Glucagon-Like Peptide-1 Receptor Is a Fulcrum for Biased Agonism: Lessons from Class B Crystal Structures |
| Q48298528 | A Molecular Dynamics-Shared Pharmacophore Approach to Boost Early-Enrichment Virtual Screening: A Case Study on Peroxisome Proliferator-Activated Receptor α. |
| Q35942542 | A TSHβ Variant with Impaired Immunoreactivity but Intact Biological Activity and Its Clinical Implications |
| Q28914715 | A Web Resource for Standardized Benchmark Datasets, Metrics, and Rosetta Protocols for Macromolecular Modeling and Design |
| Q30350329 | A binding mechanism in protein-nucleotide interactions: implication for U1A RNA binding |
| Q24648009 | A comparative study of available software for high-accuracy homology modeling: from sequence alignments to structural models |
| Q28818450 | A compound-based proteomic approach discloses 15-ketoatractyligenin methyl ester as a new PPARγ partial agonist with anti-proliferative ability |
| Q36871140 | A computational analysis of the structural determinants of APOBEC3's catalytic activity and vulnerability to HIV-1 Vif. |
| Q89808093 | A computational approach yields selective inhibitors of human excitatory amino acid transporter 2 (EAAT2) |
| Q92399661 | A distinct concerted mechanism of structural dynamism defines activity of human serine protease HtrA3 |
| Q30477067 | A genetic dissection of Aip1p's interactions leads to a model for Aip1p-cofilin cooperative activities |
| Q35580623 | A heteromeric Texas coral snake toxin targets acid-sensing ion channels to produce pain |
| Q35243650 | A molecular mechanics approach to modeling protein-ligand interactions: relative binding affinities in congeneric series |
| Q46420243 | A prominent glycyl radical enzyme in human gut microbiomes metabolizes trans-4-hydroxy-l-proline. |
| Q92163956 | A prospective compound screening contest identified broader inhibitors for Sirtuin 1 |
| Q52687675 | A recurrent kinase domain mutation in PRKCA defines chordoid glioma of the third ventricle. |
| Q30379997 | A self-organizing algorithm for modeling protein loops. |
| Q28914731 | A simple model of backbone flexibility improves modeling of side-chain conformational variability |
| Q90083201 | A small-molecule competitive inhibitor of phosphatidic acid binding by the AAA+ protein NSF/Sec18 blocks the SNARE-priming stage of vacuole fusion |
| Q100415770 | A structure-based computational workflow to predict liability and binding modes of small molecules to hERG |
| Q33240022 | A supersecondary structure library and search algorithm for modeling loops in protein structures |
| Q30878761 | A synthetic combinatorial strategy for developing alpha-conotoxin analogs as potent alpha7 nicotinic acetylcholine receptor antagonists |
| Q27681985 | A transient interaction between the phosphate binding loop and switch I contributes to the allosteric network between receptor and nucleotide in Gαi1. |
| Q35819369 | A versatile method for systematic conformational searches: application to CheY. |
| Q29950666 | ASTRO-FOLD 2.0: an Enhanced Framework for Protein Structure Prediction |
| Q39214506 | Ab initio computational modeling of long loops in G-protein coupled receptors |
| Q51961295 | Ab initio construction of all-atom loop conformations. |
| Q34671755 | Ab initio modeling and experimental assessment of Janus Kinase 2 (JAK2) kinase-pseudokinase complex structure |
| Q59085289 | Acquired resistance to IDH inhibition through trans or cis dimer-interface mutations |
| Q46858789 | Activation mechanisms of the first sphingosine-1-phosphate receptor |
| Q92503863 | Activation of the GLP-1 receptor by a non-peptidic agonist |
| Q22241408 | Advances in Homology Protein Structure Modeling |
| Q42072504 | Adverse drug reactions triggered by the common HLA-B*57:01 variant: a molecular docking study |
| Q47703247 | Adverse drug reactions triggered by the common HLA-B*57:01 variant: virtual screening of DrugBank using 3D molecular docking |
| Q42909032 | Allosteric rescuing of loss-of-function FFAR2 mutations |
| Q52558518 | Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. |
| Q90048077 | An Improved Synthesis of Key Intermediate to the Formation of Selected Indolin-2-Ones Derivatives Incorporating Ultrasound and Deep Eutectic Solvent (DES) Blend of Techniques, for Some Biological Activities and Molecular Docking Studies |
| Q41264901 | An SH2 domain model of STAT5 in complex with phospho-peptides define "STAT5 Binding Signatures". |
| Q30495001 | An actin-filament-binding interface on the Arp2/3 complex is critical for nucleation and branch stability |
| Q90317448 | An amber obligate active site-directed ligand evolution technique for phage display |
| Q34010440 | An epilepsy/dyskinesia-associated mutation enhances BK channel activation by potentiating Ca2+ sensing |
| Q36390162 | An in silico high-throughput screen identifies potential selective inhibitors for the non-receptor tyrosine kinase Pyk2. |
| Q42173257 | An integrated approach for identification and target validation of antifungal compounds active against Erg11p |
| Q34995448 | Analysis and modeling of the variable region of camelid single-domain antibodies |
| Q39753915 | Anti-tumor activity of stability-engineered IgG-like bispecific antibodies targeting TRAIL-R2 and LTbetaR. |
| Q41172450 | Antibodies as a model system for comparative model refinement. |
| Q30398990 | Antibody H3 Structure Prediction |
| Q30360105 | Antibody structure determination using a combination of homology modeling, energy-based refinement, and loop prediction. |
| Q30153306 | Antihistamine response: a dynamically refined function at the host-tick interface |
| Q30375641 | Artefacts and biases affecting the evaluation of scoring functions on decoy sets for protein structure prediction. |
| Q41870856 | Assessing protein loop flexibility by hierarchical Monte Carlo sampling |
| Q28914733 | Assessment of flexible backbone protein design methods for sequence library prediction in the therapeutic antibody Herceptin-HER2 interface |
| Q46253588 | Assessment of the transmembrane domain structures in GPCR Dock 2013 models |
| Q30361881 | Automated Aufbau of antibody structures from given sequences using Macromoltek's SmrtMolAntibody. |
| Q37348271 | Automated site preparation in physics-based rescoring of receptor ligand complexes |
| Q28914743 | Backrub-like backbone simulation recapitulates natural protein conformational variability and improves mutant side-chain prediction |
| Q29619637 | Benchmarking sets for molecular docking |
| Q91699172 | Binding of HasA by its transmembrane receptor HasR follows a conformational funnel mechanism |
| Q28473615 | Binding-site assessment by virtual fragment screening |
| Q30495061 | C(alpha)-trace model of the transmembrane domain of human copper transporter 1, motion and functional implications |
| Q30386510 | CASP11--An Evaluation of a Modular BCL::Fold-Based Protein Structure Prediction Pipeline. |
| Q92424250 | CD40/anti-CD40 antibody complexes which illustrate agonist and antagonist structural switches |
| Q30360904 | CODV-Ig, a universal bispecific tetravalent and multifunctional immunoglobulin format for medical applications. |
| Q48004224 | COX Inhibition Profile and Molecular Docking Studies of Some 2-(Trimethoxyphenyl)-Thiazoles |
| Q27702220 | CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge |
| Q91260461 | Calculation of absolute binding free energies between the hERG channel and structurally diverse drugs |
| Q44574128 | Cancer-associated arginine-to-histidine mutations confer a gain in pH sensing to mutant proteins |
| Q52149242 | Capturing state-dependent dynamic events of GABAA-receptors: a microscopic look into the structural and functional insights. |
| Q92770812 | Characteristics of flavonoids as potent MERS-CoV 3C-like protease inhibitors |
| Q39488460 | Characterization of Aggregation Propensity of a Human Fc-Fusion Protein Therapeutic by Hydrogen/Deuterium Exchange Mass Spectrometry |
| Q47431439 | Chemical Modulation of the Human Oligopeptide Transporter 1, hPepT1. |
| Q90476028 | Chemical Space Overlap with Critical Protein-Protein Interface Residues in Commercial and Specialized Small-Molecule Libraries |
| Q37000646 | Circulating tumour DNA profiling reveals heterogeneity of EGFR inhibitor resistance mechanisms in lung cancer patients. |
| Q38636880 | Citrullination of NF-κB p65 promotes its nuclear localization and TLR-induced expression of IL-1β and TNFα. |
| Q33449492 | Closing the side-chain gap in protein loop modeling |
| Q30380766 | Clustering and percolation in protein loop structures. |
| Q28579792 | Cofilin is a pH sensor for actin free barbed end formation: role of phosphoinositide binding |
| Q90692816 | Combining Molecular Dynamics and Docking Simulations to Develop Targeted Protocols for Performing Optimized Virtual Screening Campaigns on The hTRPM8 Channel |
| Q37309553 | Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008. |
| Q30366550 | Comparative Protein Structure Modeling Using MODELLER |
| Q41144462 | Comparative Protein Structure Modeling Using MODELLER. |
| Q46629154 | Comparative Protein Structure Modeling Using MODELLER. |
| Q58043842 | Comparative Protein Structure Modeling and its Applications to Drug Discovery |
| Q28830547 | Comparative chemical genomics reveal that the spiroindolone antimalarial KAE609 (Cipargamin) is a P-type ATPase inhibitor |
| Q29615142 | Comparative protein structure modeling using Modeller |
| Q86489694 | Comparing the suitability of autodock, gold and glide for the docking and predicting the possible targets of Ru(II)-based complexes as anticancer agents |
| Q51544888 | Comparison between self-guided Langevin dynamics and molecular dynamics simulations for structure refinement of protein loop conformations. |
| Q92178374 | Comparison of Data Fusion Methods as Consensus Scores for Ensemble Docking |
| Q37149481 | Comparison of dynamics of wildtype and V94M human UDP-galactose 4-epimerase-A computational perspective on severe epimerase-deficiency galactosemia. |
| Q28546991 | Computational Structure-Based De Novo Design of Hypothetical Inhibitors against the Anti- Inflammatory Target COX-2 |
| Q92948154 | Computational and Experimental Druggability Assessment of Human DNA Glycosylases |
| Q64103844 | Computational design of structured loops for new protein functions |
| Q26777448 | Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors |
| Q42516954 | Computational elucidation, Mutational and Hot spot-based designing of potential inhibitors against human acid-sensing ion channels (hASIC-1a) to treatment of various physiological conditions |
| Q34668407 | Computational exploration of zinc binding groups for HDAC inhibition |
| Q40212184 | Computational insights into the interaction mechanism of triazolyl substituted tetrahydrobenzofuran derivatives with H(+),K(+)-ATPase at different pH. |
| Q36900683 | Computational models of protein kinematics and dynamics: beyond simulation |
| Q24531644 | Computational prediction of native protein ligand-binding and enzyme active site sequences |
| Q92257725 | Computer-Aided Design of Cefuroxime Axetil/Cyclodextrin System with Enhanced Solubility and Antimicrobial Activity |
| Q36254449 | Computer-aided antibody design |
| Q27661768 | Conformation Switching of Clathrin Light Chain Regulates Clathrin Lattice Assembly |
| Q28550499 | Conformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation Equilibria |
| Q92950658 | Conformational Dynamics of the HIV-Vif Protein Complex |
| Q92829689 | Conformational analysis of macrocycles: comparing general and specialized methods |
| Q28469001 | Conformational changes in protein loops and helices induced by post-translational phosphorylation |
| Q41899125 | Conformational equilibrium of cytochrome P450 BM-3 complexed with N-palmitoylglycine: a replica exchange molecular dynamics study |
| Q28547096 | Conformational sampling and structure prediction of multiple interacting loops in soluble and β-barrel membrane proteins using multi-loop distance-guided chain-growth Monte Carlo method |
| Q38201039 | Conformational sampling in template-free protein loop structure modeling: an overview |
| Q93053579 | Conformational transitions of a neurotensin receptor 1-Gi1 complex |
| Q28066484 | Constraint methods that accelerate free-energy simulations of biomolecules |
| Q64777145 | Covalent Modification and Regulation of the Nuclear Receptor Nurr1 by a Dopamine Metabolite |
| Q37311836 | Crucial role for phylogenetically conserved cytoplasmic loop 3 in ABCC4 protein expression |
| Q59054344 | Cryo-EM structure of the active, G-protein complexed, human CGRP receptor |
| Q27704856 | CryoEM structure of yeast cytoplasmic exosome complex |
| Q28117248 | Crystal Structure of Human Myotubularin-Related Protein 1 Provides Insight into the Structural Basis of Substrate Specificity |
| Q90345339 | Crystal Structure of the Chloroplastic Glutamine Phosphoribosylpyrophosphate Amidotransferase GPRAT2 From Arabidopsis thaliana |
| Q42674861 | Crystal structures of two bacterial 3-hydroxy-3-methylglutaryl-CoA lyases suggest a common catalytic mechanism among a family of TIM barrel metalloenzymes cleaving carbon-carbon bonds |
| Q46050747 | D3R Grand Challenge 2: blind prediction of protein-ligand poses, affinity rankings, and relative binding free energies |
| Q64118692 | D3R Grand Challenge 3: blind prediction of protein-ligand poses and affinity rankings |
| Q90720821 | Design, Synthesis and Evaluation of New Indolylpyrimidylpiperazines for Gastrointestinal Cancer Therapy |
| Q36543277 | Design, synthesis, and X-ray analysis of a glycoconjugate bound to Mycobacterium tuberculosis antigen 85C. |
| Q48238022 | Design, synthesis, and biological evaluation of a new class of benzo[b]furan derivatives as antiproliferative agents, with in silico predicted antitubulin activity |
| Q64100308 | Designing novel possible kinase inhibitor derivatives as therapeutics against Mycobacterium tuberculosis: An in silico study |
| Q90452068 | Detecting and Characterizing the Kinetic Activation of Thermal Networks in Proteins: Thermal Transfer from a Distal, Solvent-Exposed Loop to the Active Site in Soybean Lipoxygenase |
| Q42109476 | Development of a new physics-based internal coordinate mechanics force field and its application to protein loop modeling |
| Q35129029 | Dihedral-angle information entropy as a gauge of secondary structure propensity |
| Q38734266 | Discovery and Characterization of Novel GPR39 Agonists Allosterically Modulated by Zinc |
| Q99200481 | Discovery of HIV entry inhibitors via a hybrid CXCR4 and CCR5 receptor pharmacophore-based virtual screening approach |
| Q40526834 | Discovery of Klotho peptide antagonists against Wnt3 and Wnt3a target proteins using combination of protein engineering, protein-protein docking, peptide docking and molecular dynamics simulations |
| Q90133540 | Discovery of Orexant and Anorexant Agents with Indazole Scaffold Endowed with Peripheral Antiedema Activity |
| Q37344732 | Discovery of Staphylococcus aureus sortase A inhibitors using virtual screening and the relaxed complex scheme |
| Q39196016 | Discovery of new HER2/EGFR dual kinase inhibitors based on the anilinoquinazoline scaffold as potential anti-cancer agents |
| Q89671878 | Discovery of small molecule inhibitors of Leishmania braziliensis Hsp90 chaperone |
| Q35541538 | Discovery of small molecule inhibitors to Krüppel-like factor 10 (KLF10): implications for modulation of T regulatory cell differentiation |
| Q30009560 | Distal loop flexibility of a regulatory domain modulates dynamics and activity of C-terminal SRC kinase (csk) |
| Q48051459 | Distance-Guided Forward and Backward Chain-Growth Monte Carlo Method for Conformational Sampling and Structural Prediction of Antibody CDR-H3 Loops |
| Q30406901 | Distinct functional and conformational states of the human lymphoid tyrosine phosphatase catalytic domain can be targeted by choice of the inhibitor chemotype |
| Q46241436 | Distinct structural mechanisms determine substrate affinity and kinase activity of protein kinase Cα. |
| Q27861934 | Diversity-oriented synthesis yields novel multistage antimalarial inhibitors |
| Q30607323 | Docking challenge: protein sampling and molecular docking performance |
| Q86355471 | Does glimepiride alter the pharmacokinetics of sildenafil citrate in diabetic nephropathy animals: investigating mechanism of interaction by molecular modeling studies |
| Q46642869 | Domain 5 of high molecular weight kininogen is antibacterial |
| Q38761171 | Drug repurposing for chronic myeloid leukemia: in silico and in vitro investigation of DrugBank database for allosteric Bcr-Abl inhibitors |
| Q92946164 | Dynamic Basis for Auranofin Drug Recognition by Thiol-Reductases of Human Pathogens and Intermediate Coordinated Adduct Formation with Catalytic Cysteine Residues |
| Q34442244 | Dynamic architecture of a protein kinase. |
| Q53160786 | Dynamic properties of the native free antithrombin from molecular dynamics simulations: computational evidence for solvent- exposed Arg393 side chain. |
| Q98733491 | Dynamics of the ACE2-SARS-CoV-2/SARS-CoV spike protein interface reveal unique mechanisms |
| Q93106182 | EPHA2 mutations with oncogenic characteristics in squamous cell lung cancer and malignant pleural mesothelioma |
| Q33830749 | Effect of Binding Pose and Modeled Structures on SVMGen and GlideScore Enrichment of Chemical Libraries |
| Q34996584 | Effects of HCM cTnI mutation R145G on troponin structure and modulation by PKA phosphorylation elucidated by molecular dynamics simulations |
| Q37479619 | Efficient algorithms to explore conformation spaces of flexible protein loops |
| Q39686165 | Ehlers-Danlos Syndrome Caused by Biallelic TNXB Variants in Patients with Congenital Adrenal Hyperplasia |
| Q41770412 | Electrostatics of ligand binding: parametrization of the generalized Born model and comparison with the Poisson-Boltzmann approach |
| Q89529367 | Elucidating Binding Sites and Affinities of ERα Agonists and Antagonists to Human Alpha-Fetoprotein by In Silico Modeling and Point Mutagenesis |
| Q40038899 | Elucidating the Interdependence of Drug Resistance from Combinations of Mutations |
| Q41890249 | Elucidating the evolutionary conserved DNA-binding specificities of WRKY transcription factors by molecular dynamics and in vitro binding assays |
| Q42320200 | Enhancing Virtual Screening Performance of Protein Kinases with Molecular Dynamics Simulations |
| Q27674725 | Erlotinib binds both inactive and active conformations of the EGFR tyrosine kinase domain |
| Q64079556 | Evaluation of caffeine as inhibitor against collagenase, elastase and tyrosinase using in silico and in vitro approach |
| Q39571353 | Exhaustive Conformational Sampling of Complex Fused Ring Macrocycles Using Inverse Kinematics |
| Q64272703 | Experimental and Theoretical Approaches in the Study of Phenanthroline-Tetrahydroquinolines for Alzheimer's Disease |
| Q35005457 | Exploring molecular mechanisms of ligand recognition by opioid receptors with metadynamics |
| Q33327065 | Exploring structural variability in X-ray crystallographic models using protein local optimization by torsion-angle sampling |
| Q58577529 | Exploring the PXR ligand binding mechanism with advanced Molecular Dynamics methods |
| Q95831969 | FAD-dependent enzyme-catalysed intermolecular [4+2] cycloaddition in natural product biosynthesis |
| Q30400754 | Fast de novo discovery of low-energy protein loop conformations. |
| Q58700891 | Fast design of arbitrary length loops in proteins using InteractiveRosetta |
| Q35156988 | Fast protein loop sampling and structure prediction using distance-guided sequential chain-growth Monte Carlo method |
| Q35856225 | Flat-Bottom Strategy for Improved Accuracy in Protein Side-Chain Placements |
| Q88185005 | Flavonoids with M1 muscarinic acetylcholine receptor binding activity |
| Q98195228 | Flavonoids with inhibitory activity against SARS-CoV-2 3CLpro |
| Q42136740 | Fluoroketone inhibition of Ca(2+)-independent phospholipase A2 through binding pocket association defined by hydrogen/deuterium exchange and molecular dynamics |
| Q35074986 | Fragment-based Shape Signatures: a new tool for virtual screening and drug discovery |
| Q39434682 | Fragment-based modeling of membrane protein loops: successes, failures, and prospects for the future |
| Q30395868 | Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1. |
| Q53626604 | Free energy calculation provides insight into the action mechanism of selective PARP-1 inhibitor. |
| Q36828709 | Functional characterization of Rorippa indica defensin and its efficacy against Lipaphis erysimi |
| Q38830600 | GPCRs through the keyhole: the role of protein flexibility in ligand binding to β-adrenoceptors. |
| Q89658357 | GPR6 Structural Insights: Homology Model Construction and Docking Studies |
| Q37283552 | Generation of a flexible loop structural ensemble and its application to induced-fit structural changes following ligand binding |
| Q49463637 | Gs- versus Golf-dependent functional selectivity mediated by the dopamine D1 receptor. |
| Q27640888 | HIV-1 Reverse Transcriptase Structure with RNase H Inhibitor Dihydroxy Benzoyl Naphthyl Hydrazone Bound at a Novel Site |
| Q42362078 | HLA-DR7 and HLA-DQ2: Transgenic mouse strains tested as a model system for ximelagatran hepatotoxicity |
| Q57168243 | HelD, an RNA Polymerase Interacting Helicase, Forms Amyloid-Like Fibrils |
| Q30362087 | Herbacetin Is a Novel Allosteric Inhibitor of Ornithine Decarboxylase with Antitumor Activity. |
| Q41830097 | High affinity binding of the peptide agonist TIP-39 to the parathyroid hormone 2 (PTH2) receptor requires the hydroxyl group of Tyr-318 on transmembrane helix 5. |
| Q36612107 | Highly predictive ligand-based pharmacophore and homology models of ABHD6. |
| Q89664183 | Hijacking the Fusion Complex of Human Parainfluenza Virus as an Antiviral Strategy |
| Q24674821 | Homology modeling using parametric alignment ensemble generation with consensus and energy-based model selection |
| Q41870119 | Homology models of the HIV-1 attachment inhibitor BMS-626529 bound to gp120 suggest a unique mechanism of action |
| Q47113886 | How B-Cell Receptor Repertoire Sequencing Can Be Enriched with Structural Antibody Data. |
| Q104139733 | How GPCR Phosphorylation Patterns Orchestrate Arrestin-Mediated Signaling |
| Q39340660 | How does catalase release nitric oxide? A computational structure-activity relationship study |
| Q30430059 | How long is a piece of loop? |
| Q35716425 | How to deal with multiple binding poses in alchemical relative protein-ligand binding free energy calculations |
| Q35544702 | Human coronavirus OC43 3CL protease and the potential of ML188 as a broad-spectrum lead compound: homology modelling and molecular dynamic studies. |
| Q28487674 | Hydrogen bond strengths in phosphorylated and sulfated amino acid residues |
| Q34268517 | Identification Of Small Molecule TRABID Deubiquitinase Inhibitors By Computation-Based Virtual Screen. |
| Q47343361 | Identification and Characterization of a Single High-Affinity Fatty Acid Binding Site in Human Serum Albumin |
| Q28550257 | Identification of Ecdysone Hormone Receptor Agonists as a Therapeutic Approach for Treating Filarial Infections |
| Q38953573 | Identification of Highly Specific Diversity-Oriented Synthesis-Derived Inhibitors of Clostridium difficile. |
| Q53092961 | Identification of InhA inhibitors: A combination of virtual screening, molecular dynamics simulations and quantum chemical studies. |
| Q44342538 | Identification of novel hits as highly prospective dual agonists for mu and kappa opioid receptors: an integrated in silico approach |
| Q34527689 | Identification of small molecule inhibitors against UBE2C by using docking studies |
| Q47225761 | Impact of protein-ligand solvation and desolvation on transition state thermodynamic properties of adenosine A2A ligand binding kinetics |
| Q99202166 | Improved binding of SARS-CoV-2 Envelope protein to tight junction-associated PALS1 could play a key role in COVID-19 pathogenesis |
| Q92908497 | Improved homology modeling of the human & rat EP4 prostanoid receptors |
| Q55534837 | Improving catalytic activity of the Baeyer-Villiger monooxygenase-based Escherichia coli biocatalysts for the overproduction of (Z)-11-(heptanoyloxy)undec-9-enoic acid from ricinoleic acid. |
| Q33636152 | Improving predicted protein loop structure ranking using a Pareto-optimality consensus method |
| Q90212285 | In Silico Methods in Antibody Design |
| Q91928592 | In Silico Repositioning of Cannabigerol as a Novel Inhibitor of the Enoyl Acyl Carrier Protein (ACP) Reductase (InhA) |
| Q28544931 | In silico design and biological evaluation of a dual specificity kinase inhibitor targeting cell cycle progression and angiogenesis |
| Q98224701 | In vitro and in vivo Evaluation of in silico Predicted Pneumococcal UDPG:PP Inhibitors |
| Q90375092 | Inclusion of enclosed hydration effects in the binding free energy estimation of dopamine D3 receptor complexes |
| Q30359220 | Incorporating replacement free energy of binding-site waters in molecular docking. |
| Q34074468 | Inhibition and mechanism of HDAC8 revisited |
| Q52370460 | Inhibition of human monoamine oxidase A and B by flavonoids isolated from two Algerian medicinal plants. |
| Q92923746 | Innovative Three-Step Microwave-Promoted Synthesis of N-Propargyltetrahydroquinoline and 1,2,3-Triazole Derivatives as a Potential Factor Xa (FXa) Inhibitors: Drug Design, Synthesis, and Biological Evaluation |
| Q38814898 | Innovative computer-aided methods for the discovery of new kinase ligands |
| Q28534839 | Insertion of the Ca²⁺-independent phospholipase A₂ into a phospholipid bilayer via coarse-grained and atomistic molecular dynamics simulations |
| Q38646311 | Insight into the structural requirements of thiophene-3-carbonitriles-based MurF inhibitors by 3D-QSAR, molecular docking and molecular dynamics study |
| Q50964984 | Insights into unbound-bound states of GPR142 receptor in a membrane-aqueous system using molecular dynamics simulations. |
| Q28751619 | Integrated Modeling Program, Applied Chemical Theory (IMPACT) |
| Q93200291 | Integrating Ligand and Target-Driven Based Virtual Screening Approaches With in vitro Human Cell Line Models and Time-Resolved Fluorescence Resonance Energy Transfer Assay to Identify Novel Hit Compounds Against BCL-2 |
| Q28545057 | Interaction of ATP with a small heat shock protein from Mycobacterium leprae: effect on its structure and function |
| Q56992142 | Interspecies comparison of putative ligand binding sites of human, rat and mouse P-glycoprotein |
| Q91272307 | Investigation of protein-protein interactions and hot spot region between PD-1 and PD-L1 by fragment molecular orbital method |
| Q37071732 | Involvement of the second extracellular loop and transmembrane residues of CCR5 in inhibitor binding and HIV-1 fusion: insights into the mechanism of allosteric inhibition. |
| Q54349188 | Jak2 inhibitor--a jackpot for pharmaceutical industries: a comprehensive computational method in the discovery of new potent Jak2 inhibitors. |
| Q58599645 | Kauniolide synthase is a P450 with unusual hydroxylation and cyclization-elimination activity |
| Q28278129 | Key interactions by conserved polar amino acids located at the transmembrane helical boundaries in Class B GPCRs modulate activation, effector specificity and biased signalling in the glucagon-like peptide-1 receptor |
| Q38337597 | Kinetics, in silico docking, molecular dynamics, and MM-GBSA binding studies on prototype indirubins, KT5720, and staurosporine as phosphorylase kinase ATP-binding site inhibitors: the role of water molecules examined |
| Q36938240 | Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles |
| Q48136892 | Kv7.3 Compound Heterozygous Variants in Early Onset Encephalopathy Reveal Additive Contribution of C-Terminal Residues to PIP2-Dependent K+ Channel Gating. |
| Q30356679 | LEAP: highly accurate prediction of protein loop conformations by integrating coarse-grained sampling and optimized energy scores with all-atom refinement of backbone and side chains |
| Q51602853 | Large loop conformation sampling using the activation relaxation technique, ART-nouveau method. |
| Q47414331 | Lessons learned in induced fit docking and metadynamics in the Drug Design Data Resource Grand Challenge 2. |
| Q36109893 | Life beyond kinases: structure-based discovery of sorafenib as nanomolar antagonist of 5-HT receptors |
| Q41419244 | Ligand binding modes from low resolution GPCR models and mutagenesis: chicken bitter taste receptor as a test-case. |
| Q34490693 | Limits of ligand selectivity from docking to models: in silico screening for A(1) adenosine receptor antagonists |
| Q91657718 | Long-Lasting Anti-Inflammatory and Antinociceptive Effects of Acute Ammonium Glycyrrhizinate Administration: Pharmacological, Biochemical, and Docking Studies |
| Q41875634 | Loop modeling: Sampling, filtering, and scoring |
| Q49084735 | Loop prediction for a GPCR homology model: algorithms and results. |
| Q29048209 | LoopIng: a template-based tool for predicting the structure of protein loops |
| Q41809365 | Loopholes and missing links in protein modeling |
| Q57804653 | Macroscopic and microscopic activation of α7 nicotinic acetylcholine receptors by the structurally unrelated ago-PAMs B-973B and GAT107 |
| Q64084667 | Mapping a novel positive allosteric modulator binding site in the central vestibule region of human P2X7 |
| Q46049863 | Mapping the allosteric sites of the A2A adenosine receptor. |
| Q63244985 | Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges |
| Q64227997 | Mechanism of Hormone Peptide Activation of a GPCR: Angiotensin II Activated State of ATR Initiated by van der Waals Attraction |
| Q89994527 | Mechanistic and Structural Insights on the IL-15 System through Molecular Dynamics Simulations |
| Q24683612 | Membrane protein prediction methods |
| Q40653425 | Metadynamics Simulations Rationalise the Conformational Effects Induced by N-Methylation of RGD Cyclic Hexapeptides |
| Q103802461 | Micellar TIA1 with folded RNA binding domains as a model for reversible stress granule formation |
| Q41812957 | Minimalist explicit solvation models for surface loops in proteins |
| Q30355976 | ModBase, a database of annotated comparative protein structure models and associated resources. |
| Q83040565 | Modeling Polarization in Proteins and Protein-ligand Complexes: Methods and Preliminary Results |
| Q58449165 | Modeling Structures and Motions of Loops in Protein Molecules |
| Q57207084 | Modeling and Validation of Transmembrane Protein Structures |
| Q39043093 | Modeling and protein engineering studies of active and inactive states of human dopamine D2 receptor (D2R) and investigation of drug/receptor interactions. |
| Q34352345 | Modeling flexible loops in the dark-adapted and activated states of rhodopsin, a prototypical G-protein-coupled receptor |
| Q24598781 | Modeling large regions in proteins: applications to loops, termini, and folding |
| Q35954860 | Modeling of babesipain-1 and identification of natural and synthetic leads for bovine babesiosis drug development |
| Q33530733 | Modeling of loops in proteins: a multi-method approach |
| Q38800864 | Molecular Basis for Inhibition of the Na+/Citrate Transporter NaCT (SLC13A5) by Dicarboxylate Inhibitors |
| Q49393776 | Molecular Features Underlying Selectivity in Chicken Bitter Taste Receptors. |
| Q57821066 | Molecular dynamics simulation reveals the possible druggable of USP7 |
| Q36699089 | Molecular mechanics methods for predicting protein-ligand binding. |
| Q89808578 | Molecular mechanism of biased signaling in a prototypical G protein-coupled receptor |
| Q51838935 | Molecular modeling and simulation studies of ion channel structures, dynamics and mechanisms. |
| Q48154518 | Molecular requirements involving the human platelet protease-activated receptor-4 mechanism of activation by peptide analogues of its tethered-ligand |
| Q47445107 | Monoamine oxidases inhibitors from Colvillea racemosa: Isolation, biological evaluation, and computational study. |
| Q54966852 | Multiple implications of an active site phenylalanine in the catalysis of aryl-alcohol oxidase. |
| Q43214837 | Multiscale Monte Carlo Sampling of Protein Sidechains: Application to Binding Pocket Flexibility |
| Q30514537 | Multisite phosphorylation disrupts arginine-glutamate salt bridge networks required for binding of cytoplasmic linker-associated protein 2 (CLASP2) to end-binding protein 1 (EB1). |
| Q28730455 | Mutagenesis and functional studies with succinate dehydrogenase inhibitors in the wheat pathogen Mycosphaerella graminicola |
| Q61798077 | Mutagenesis of GPR139 reveals ways to create gain or loss of function receptors |
| Q30478257 | Myo1c binds phosphoinositides through a putative pleckstrin homology domain |
| Q92834245 | N-arylnaphthylamines as inhibitors of human immunodeficiency virus integrase - lens epithelium-derived growth factor interactions: theoretical studies |
| Q91720654 | NU-6027 Inhibits Growth of Mycobacterium tuberculosis by Targeting Protein Kinase D and Protein Kinase G |
| Q38682376 | Natural variation in a single amino acid substitution underlies physiological responses to topoisomerase II poisons |
| Q37213842 | Near-atomic cryo-EM structure of PRC1 bound to the microtubule |
| Q34058067 | Near-native protein loop sampling using nonparametric density estimation accommodating sparcity |
| Q89497041 | New Deep Learning Methods for Protein Loop Modeling |
| Q100634427 | New insights on human IRE1 tetramer structures based on molecular modeling |
| Q48105075 | Novel Bacterial Topoisomerase Inhibitors Exploit Asp83 and the Intrinsic Flexibility of the DNA Gyrase Binding Site. |
| Q58741997 | Novel SIRT1 inhibitor 15-deoxy-Δ12,14-prostaglandin J2 and its derivatives exhibit anticancer activity through apoptotic or autophagic cell death pathways in SKOV3 cells |
| Q92744584 | Novel analogs of sulfasalazine as system xc - antiporter inhibitors: Insights from the molecular modeling studies |
| Q35906153 | Nucleotide effects on the structure and dynamics of actin |
| Q35974266 | Nucleotide-dependent mechanism of Get3 as elucidated from free energy calculations |
| Q41634170 | OPTIMIZATION BIAS IN ENERGY-BASED STRUCTURE PREDICTION. |
| Q34030237 | On-resin N-methylation of cyclic peptides for discovery of orally bioavailable scaffolds |
| Q93346813 | Optimization of a 1,3,4-oxadiazole series for inhibition of Ca2+/calmodulin-stimulated activity of adenylyl cyclases 1 and 8 for the treatment of chronic pain |
| Q35933755 | Optimization of the GB/SA solvation model for predicting the structure of surface loops in proteins |
| Q36321789 | Optimized 4,5-Diarylimidazoles as Potent/Selective Inhibitors of Protein Kinase CK1δ and Their Structural Relation to p38α MAPK. |
| Q42862591 | Optimized atomic statistical potentials: assessment of protein interfaces and loops |
| Q41515525 | Optimizing PK properties of cyclic peptides: the effect of side chain substitutions on permeability and clearance(). |
| Q98513585 | Oral Phyto-thymol ameliorates the stress induced IBS symptoms |
| Q37679855 | Origin and evolution of transporter substrate specificity within the NPF family |
| Q58556734 | Overview of the SAMPL6 host-guest binding affinity prediction challenge |
| Q90386432 | Pathogenicity of new BEST1 variants identified in Italian patients with best vitelliform macular dystrophy assessed by computational structural biology |
| Q40176345 | Pharmacoinformatic Study on the Selective Inhibition of the Protozoan Dihydrofolate Reductase Enzymes |
| Q47760082 | Pharmacophore generation, atom-based 3D-QSAR, molecular docking and molecular dynamics simulation studies on benzamide analogues as FtsZ inhibitors |
| Q86553070 | Pharmacophore modeling, 3D-QSAR, and docking study of pyrozolo[1,5-a]pyridine/4,4-dimethylpyrazolone analogues as PDE4 selective inhibitors |
| Q28478076 | Phosphorylation of the Arp2 subunit relieves auto-inhibitory interactions for Arp2/3 complex activation |
| Q24648065 | Phosphorylation-induced conformational changes in Rap1b: allosteric effects on switch domains and effector loop |
| Q59270876 | Plant polyphenols as electron donors for erythrocyte plasma membrane redox system: validation through in silico approach |
| Q27974431 | Plasmodium falciparum mitochondria import tRNAs along with an active phenylalanyl-tRNA synthetase |
| Q59129666 | Polyamine flux suppresses histone lysine demethylases and enhances expression in cancer stem cells |
| Q36052452 | Potential state-selective hydrogen bond formation can modulate activation and desensitization of the α7 nicotinic acetylcholine receptor |
| Q54256137 | Predicting Molecular Targets for Small-Molecule Drugs with a Ligand-Based Interaction Fingerprint Approach. |
| Q51514706 | Predicting antibody complementarity determining region structures without classification. |
| Q35316916 | Predicting the functions and specificity of triterpenoid synthases: a mechanism-based multi-intermediate docking approach |
| Q34787636 | Prediction of Long Loops with Embedded Secondary Structure using the Protein Local Optimization Program |
| Q36870684 | Prediction of Protein Loop Conformations using the AGBNP Implicit Solvent Model and Torsion Angle Sampling |
| Q35133778 | Prediction of multi-type membrane proteins in human by an integrated approach. |
| Q37002751 | Prediction of protein loop structures using a local move Monte Carlo approach and a grid-based force field |
| Q35164065 | Prediction of substrates for glutathione transferases by covalent docking |
| Q45739100 | Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores |
| Q99357047 | Preformulation Characterization and the Effect of Ionic Excipients on the Stability of a Novel DB Fusion Protein |
| Q47831006 | Preservation of antimicrobial properties of complement peptide C3a, from invertebrates to humans. |
| Q30361017 | ProRegIn: a regularity index for the selection of native-like tertiary structures of proteins. |
| Q56970563 | Probik: Protein Backbone Motion by Inverse Kinematics |
| Q28475173 | Probing the flexibility of large conformational changes in protein structures through local perturbations |
| Q38915827 | Progress in super long loop prediction. |
| Q53005041 | Protease activated receptor-2 (PAR2): possible target of phytochemicals. |
| Q50085241 | Protein S-Bacillithiolation Functions in Thiol Protection and Redox Regulation of the Glyceraldehyde-3-Phosphate Dehydrogenase Gap in Staphylococcus aureus Under Hypochlorite Stress. |
| Q44452823 | Protein dynamics and structural waters in bromodomains. |
| Q30362818 | Protein folding by zipping and assembly |
| Q34292837 | Protein loop modeling by using fragment assembly and analytical loop closure |
| Q30368895 | Protein loop modeling using a new hybrid energy function and its application to modeling in inaccurate structural environments. |
| Q51568651 | Protein loop selection using orientation-dependent force fields derived by parameter optimization. |
| Q98468985 | Protein reliability analysis and virtual screening of natural inhibitors for SARS-CoV-2 main protease (Mpro) through docking, molecular mechanic & dynamic, and ADMET profiling |
| Q35171617 | Protonated form: the potent form of potassium-competitive acid blockers |
| Q47826862 | Pyrazolidine-3,5-dione-based inhibitors of phosphoenolpyruvate carboxylase as a new class of potential C4 plant herbicides. |
| Q86579355 | Pyrid-2-yl and 2-CyanoPhenyl fused heterocyclic compounds as human P2X3 inhibitors: a combined approach based on homology modelling, docking and QSAR analysis |
| Q57787493 | Pyrrolone Derivatives as Intracellular Allosteric Modulators for Chemokine Receptors: Selective and Dual-Targeting Inhibitors of CC Chemokine Receptors 1 and 2 |
| Q37616239 | QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma mansoni |
| Q42355630 | Quality matters: extension of clusters of residues with good hydrophobic contacts stabilize (hyper)thermophilic proteins |
| Q28392472 | Quantifying Correlations Between Allosteric Sites in Thermodynamic Ensembles |
| Q48251012 | RGS7 is recurrently mutated in melanoma and promotes migration and invasion of human cancer cells |
| Q92999174 | Rapid Evolution of Reduced Susceptibility against a Balanced Dual-Targeting Antibiotic through Stepping-Stone Mutations |
| Q33279565 | Rappertk: a versatile engine for discrete restraint-based conformational sampling of macromolecules |
| Q48190309 | Real-Time Imaging of the Azole Class of Antifungal Drugs in Live Candida Cells. |
| Q42571235 | Receptor Activity-modifying Proteins 2 and 3 Generate Adrenomedullin Receptor Subtypes with Distinct Molecular Properties |
| Q57975284 | Receptor flexibility in small-molecule docking calculations |
| Q40475389 | Recognizing drug targets using evolutionary information: implications for repurposing FDA-approved drugs against Mycobacterium tuberculosis H37Rv. |
| Q47580210 | Refinement of protein termini in template-based modeling using conformational space annealing |
| Q27684558 | Regulation of the Mammalian Elongation Cycle by Subunit Rolling: A Eukaryotic-Specific Ribosome Rearrangement |
| Q64103612 | Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein-Protein Interfaces |
| Q48050957 | Relative Binding Free Energy Calculations Applied to Protein Homology Models |
| Q57628824 | Repurposing designed mutants: a valuable strategy for computer-aided laccase engineering – the case of POXA1b |
| Q27649874 | Rescoring Docking Hit Lists for Model Cavity Sites: Predictions and Experimental Testing |
| Q35020584 | Residues remote from the binding pocket control the antagonist selectivity towards the corticotropin-releasing factor receptor-1. |
| Q47155819 | Resurrecting ancestral genes in bacteria to interpret ancient biosignatures |
| Q47732078 | Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT1A receptor in the treatment of major depressive disorder |
| Q34748976 | Role of the active-site solvent in the thermodynamics of factor Xa ligand binding |
| Q27679166 | Roles for Ordered and Bulk Solvent in Ligand Recognition and Docking in Two Related Cavities |
| Q37245729 | RosettaAntibody: antibody variable region homology modeling server |
| Q111086082 | SARS-CoV-2 Nsp13 encodes for an HLA-E-stabilizing peptide that abrogates inhibition of NKG2A-expressing NK cells |
| Q27010280 | Sampling and scoring: a marriage made in heaven |
| Q35536457 | Sampling multiple scoring functions can improve protein loop structure prediction accuracy |
| Q30355331 | Saturating representation of loop conformational fragments in structure databanks |
| Q33922952 | Sequence optimization and designability of enzyme active sites |
| Q35211103 | Significant enhancement of docking sensitivity using implicit ligand sampling |
| Q47735190 | Simple models for nonpolar solvation: Parameterization and testing |
| Q41989534 | Simulations of CYP51A from Aspergillus fumigatus in a model bilayer provide insights into triazole drug resistance |
| Q28475558 | SmCL3, a gastrodermal cysteine protease of the human blood fluke Schistosoma mansoni |
| Q92999995 | Small Molecule IL-36γ Antagonist as a Novel Therapeutic Approach for Plaque Psoriasis |
| Q36276812 | Small Molecules Engage Hot Spots through Cooperative Binding To Inhibit a Tight Protein-Protein Interaction |
| Q92866485 | Smoothed Potential MD Simulations for Dissociation Kinetics of Etoposide To Unravel Isoform Specificity in Targeting Human Topoisomerase II |
| Q28472510 | SnugDock: paratope structural optimization during antibody-antigen docking compensates for errors in antibody homology models |
| Q38753604 | Sortilin facilitates VLDL-B100 secretion by insulin sensitive McArdle RH7777 cells. |
| Q46254948 | Species differences and mechanism of action of A3 adenosine receptor allosteric modulators |
| Q90700899 | Specific Residues in a Purine Transporter Are Critical for Dimerization, ER Exit, and Function |
| Q38814529 | Sphinx: merging knowledge-based and ab initio approaches to improve protein loop prediction |
| Q38485666 | Statistical correlation of nonconservative substitutions of HIV gp41 variable amino acid residues with the R5X4 HIV-1 phenotype. |
| Q90383640 | Stress-Based Production, and Characterization of Glutathione Peroxidase and Glutathione S-Transferase Enzymes From Lactobacillus plantarum |
| Q39551472 | Structural Bioinformatics Approach of Cyclin-Dependent Kinases 1 and 3 Complexed with Inhibitors |
| Q55039422 | Structural Changes Due to Antagonist Binding in Ligand Binding Pocket of Androgen Receptor Elucidated Through Molecular Dynamics Simulations. |
| Q36849973 | Structural Insights into the Transport Mechanism of the Human Sodium-dependent Lysophosphatidylcholine Transporter MFSD2A. |
| Q99548624 | Structural Models for the Dynamic Effects of Loss-of-Function Variants in the Human SIM1 Protein Transcriptional Activation Domain |
| Q30395341 | Structural and molecular analysis of a protective epitope of Lyme disease antigen OspA and antibody interactions |
| Q57459324 | Structural basis for arginine glycosylation of host substrates by bacterial effector proteins |
| Q47563989 | Structural basis of flavonoids as dengue polymerase inhibitors: insights from QSAR and docking studies |
| Q90911599 | Structural basis of species-selective antagonist binding to the succinate receptor |
| Q40138995 | Structural insights into lipoprotein N-acylation by Escherichia coli apolipoprotein N-acyltransferase |
| Q37704704 | Structural insights into the γ-lactamase activity and substrate enantioselectivity of an isochorismatase-like hydrolase from Microbacterium hydrocarbonoxydans. |
| Q41998643 | Structural modeling of the N-terminal signal-receiving domain of IκBα. |
| Q52371257 | Structure Based Virtual Screening Studies to Identify Novel Potential Compounds for GPR142 and Their Relative Dynamic Analysis for Study of Type 2 Diabetes. |
| Q91497271 | Structure and drug resistance of the Plasmodium falciparum transporter PfCRT |
| Q98564759 | Structure and dynamics of the active Gs-coupled human secretin receptor |
| Q28545104 | Structure and specificity of the bacterial cysteine methyltransferase effector NleE suggests a novel substrate in human DNA repair pathway |
| Q41022676 | Structure based classification for bile salt export pump (BSEP) inhibitors using comparative structural modeling of human BSEP. |
| Q61990260 | Structure of the lipoprotein lipase-GPIHBP1 complex that mediates plasma triglyceride hydrolysis |
| Q30368737 | Structure prediction of domain insertion proteins from structures of individual domains. |
| Q36035334 | Structure prediction of loops with fixed and flexible stems |
| Q41722014 | Structure-Affinity Relationships and Structure-Kinetics Relationships of Pyrido[2,1-f]purine-2,4-dione Derivatives as Human Adenosine A3 Receptor Antagonists |
| Q36332768 | Structure-Based Target-Specific Screening Leads to Small-Molecule CaMKII Inhibitors. |
| Q91280495 | Structure-Based Virtual Screening of LsrK Kinase Inhibitors to Target Quorum Sensing |
| Q36226027 | Structure-activity relationship studies of flavonoids as potent inhibitors of human platelet 12-hLO, reticulocyte 15-hLO-1, and prostate epithelial 15-hLO-2. |
| Q48219721 | Structure-based design of new poly (ADP-ribose) polymerase (PARP-1) inhibitors. |
| Q112691828 | Structure-based identification of dual ligands at the A2AR and PDE10A with anti-proliferative effects in lung cancer cell-lines |
| Q91857459 | Structure/Activity Analysis of TASK-3 Channel Antagonists Based on a 5,6,7,8 tetrahydropyrido[4,3-d]pyrimidine |
| Q41161520 | Study of the role of "gatekeeper" mutations V654A and T670I of c-kit kinase in the interaction with inhibitors by means mixed molecular dynamics/docking approach |
| Q30484867 | Substrate diffusion and oxidation in GMC oxidoreductases: an experimental and computational study on fungal aryl-alcohol oxidase. |
| Q37015837 | Substrate specificity changes for human reticulocyte and epithelial 15-lipoxygenases reveal allosteric product regulation |
| Q44748766 | Substrate specificity of human metallocarboxypeptidase D: Comparison of the two active carboxypeptidase domains. |
| Q36412505 | Substrate-Competitive Activity-Based Profiling of Ester Prodrug Activating Enzymes |
| Q35002989 | Successful prediction of the intra- and extracellular loops of four G-protein-coupled receptors |
| Q43103622 | SuperLooper--a prediction server for the modeling of loops in globular and membrane proteins |
| Q90948235 | Suppression of Zika Virus Infection in the Brain by the Antiretroviral Drug Rilpivirine |
| Q39901419 | Surface energetics and protein-protein interactions: analysis and mechanistic implications |
| Q92335202 | Synthesis and Evaluation of Anisomelic acid-like Compounds for the Treatment of HPV-Mediated Carcinomas |
| Q90270976 | Synthesis and Structure-Activity Relationship Studies of Hydrazide-Hydrazones as Inhibitors of Laccase from Trametes versicolor |
| Q53470171 | Synthesis of 8-hydroxy-2-iminochromene derivatives as selective and potent inhibitors of human carbonyl reductase 1. |
| Q41377794 | Synthesis of the Ca2+-mobilizing messengers NAADP and cADPR by intracellular CD38 enzyme in the mouse heart: Role in β-adrenoceptor signaling |
| Q41935090 | TPC2 polymorphisms associated with a hair pigmentation phenotype in humans result in gain of channel function by independent mechanisms |
| Q99549852 | Targeting SARS-CoV-2 Nsp12/Nsp8 interaction interface with approved and investigational drugs: an in silico structure-based approach |
| Q89761451 | Targeting Tumors Using Peptides |
| Q64057387 | Targeting the neuronal calcium sensor DREAM with small-molecules for Huntington's disease treatment |
| Q92824282 | Targeting the nsp2 Cysteine Protease of Chikungunya Virus Using FDA Approved Library and Selected Cysteine Protease Inhibitors |
| Q30382761 | Template-based protein modeling: recent methodological advances. |
| Q24561937 | Template-based protein structure modeling |
| Q36058900 | Testing physical models of passive membrane permeation |
| Q90347544 | The Atypical Protein Kinase C Small Molecule Inhibitor ζ-Stat, and Its Effects on Invasion Through Decreases in PKC-ζ Protein Expression |
| Q64105216 | The Early Asexual Development Regulator Codes for a Putative Bifunctional Enzyme |
| Q90005185 | The Fatty Acid Synthesis Protein Enoyl-ACP Reductase II (FabK) is a Target for Narrow-Spectrum Antibacterials for Clostridium difficile Infection |
| Q36493518 | The NH2 terminus of RCK1 domain regulates Ca2+-dependent BK(Ca) channel gating |
| Q24293505 | The Parkinson disease-linked LRRK2 protein mutation I2020T stabilizes an active state conformation leading to increased kinase activity |
| Q94646604 | The Synthesis and Anti-tumour Properties of Poly Ethoxy Ethyl Glycinamide (PEE-G) Scaffolds with Multiple PD-1 Peptides Attached |
| Q30406909 | The VSGB 2.0 model: a next generation energy model for high resolution protein structure modeling |
| Q36362906 | The cytoplasmic prolyl-tRNA synthetase of the malaria parasite is a dual-stage target of febrifugine and its analogs |
| Q34083630 | The five-to-six-coordination transition of ferric human serum heme-albumin is allosterically-modulated by ibuprofen and warfarin: a combined XAS and MD study |
| Q33885011 | The human cytomegalovirus UL44 C clamp wraps around DNA. |
| Q91907132 | The inflammatory cytokine IL-6 induces FRA1 deacetylation promoting colorectal cancer stem-like properties |
| Q42658318 | The ins and outs of vanillyl alcohol oxidase: Identification of ligand migration paths |
| Q39864705 | The linear interaction energy method for the prediction of protein stability changes upon mutation |
| Q39186814 | The molecular basis of ligand interaction at free fatty acid receptor 4 (FFA4/GPR120). |
| Q37179691 | The molecular basis of species-specific ligand activation of trace amine-associated receptor 1 (TAAR(1)). |
| Q91776559 | The molecular nature of the 17β-Estradiol binding site in the voltage- and Ca2+-activated K+ (BK) channel β1 subunit |
| Q37319860 | The role of tyrosine sulfation in the dimerization of the CXCR4:SDF-1 complex |
| Q27315037 | The role of water in activation mechanism of human N-formyl peptide receptor 1 (FPR1) based on molecular dynamics simulations |
| Q48298219 | Thienopyrimidinone Based Sirtuin-2 (SIRT2)-Selective Inhibitors Bind in the Ligand Induced Selectivity Pocket. |
| Q47103274 | Three classes of ligands each bind to distinct sites on the orphan G protein-coupled receptor GPR84. |
| Q34132353 | Three-residue loop closure in proteins: a new kinematic method reveals a locus of connected loop conformations |
| Q52365303 | Tissue transglutaminase regulates interactions between ovarian cancer stem cells and the tumor niche. |
| Q47267118 | To probe interaction of morphine and IBNtxA with 7TM and 6TM variants of the human μ-opioid receptor using all-atom molecular dynamics simulations with an explicit membrane |
| Q42585482 | Toward better refinement of comparative models: predicting loops in inexact environments |
| Q37269754 | Toward deciphering the code to aminergic G protein-coupled receptor drug design |
| Q24603390 | Toward high-resolution homology modeling of antibody Fv regions and application to antibody-antigen docking |
| Q28542671 | Transforming growth factor β signaling overcomes dasatinib resistance in lung cancer |
| Q36695799 | Twelve novel HGD gene variants identified in 99 alkaptonuria patients: focus on 'black bone disease' in Italy. |
| Q49722503 | Two inhibitors of yeast plasma membrane ATPase 1 (ScPma1p): toward the development of novel antifungal therapies. |
| Q38520438 | Type II kinase inhibitors show an unexpected inhibition mode against Parkinson's disease-linked LRRK2 mutant G2019S. |
| Q91286770 | Understanding allosteric interactions in hMLKL protein that modulate necroptosis and its inhibition |
| Q88023792 | Understanding and designing head-to-tail cyclic peptides |
| Q41049412 | Unexpected Activity of a Novel Kunitz-type Inhibitor: INHIBITION OF CYSTEINE PROTEASES BUT NOT SERINE PROTEASES. |
| Q41763205 | Unlocking the binding and reaction mechanism of hydroxyurea substrates as biological nitric oxide donors |
| Q30432695 | Validating a Coarse-Grained Potential Energy Function through Protein Loop Modelling |
| Q33223542 | Virtual ligand screening against Escherichia coli dihydrofolate reductase: improving docking enrichment using physics-based methods |
| Q41909180 | What role do surfaces play in GB models? A new-generation of surface-generalized born model based on a novel gaussian surface for biomolecules |
| Q92880985 | cyp51A Mutations, Extrolite Profiles, and Antifungal Susceptibility in Clinical and Environmental Isolates of the Aspergillus viridinutans Species Complex |
| Q37180602 | pH sensing by FAK-His58 regulates focal adhesion remodeling |
| Q91839526 | pH-dependent conformational dynamics of beta-secretase 1: A molecular dynamics study |
| Q34291007 | pKa modulation of the acid/base catalyst within GH32 and GH68: a role in substrate/inhibitor specificity? |
Search more.