| scholarly article | Q13442814 |
| P50 | author | David van der Spoel | Q47087753 |
| P2093 | author name string | Csaba Hetényi | |
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| Multiple ligand-binding modes in bacterial R67 dihydrofolate reductase | Q46628596 | ||
| P433 | issue | 5 | |
| P407 | language of work or name | English | Q1860 |
| P304 | page(s) | 1447-1450 | |
| P577 | publication date | 2006-01-31 | |
| P1433 | published in | FEBS Letters | Q1388051 |
| P1476 | title | Blind docking of drug-sized compounds to proteins with up to a thousand residues | |
| P478 | volume | 580 |
| Q51596270 | A spectral deciphering of the binding interaction of an intramolecular charge transfer fluorescence probe with a cationic protein: thermodynamic analysis of the binding phenomenon combined with blind docking study. |
| Q42315007 | A structure- and chemical genomics-based approach for repositioning of drugs against VCP/p97 ATPase. |
| Q34731493 | A threading-based method (FINDSITE) for ligand-binding site prediction and functional annotation |
| Q36740574 | A unique mode of microtubule stabilization induced by peloruside A |
| Q37265658 | Affinity and specificity of levamlodipine-human serum albumin interactions: insights into its carrier function |
| Q58556643 | An integrated molecular modeling approach for the tryptase monomer-curcuminoid recognition analysis: conformational and bioenergetic features |
| Q41973458 | Analysis of the anticancer activity of curcuminoids, thiotryptophan and 4-phenoxyphenol derivatives |
| Q42362394 | Analysis of the interaction of calcitriol with the disulfide isomerase ERp57. |
| Q39079147 | Ansamitocin P3 depolymerizes microtubules and induces apoptosis by binding to tubulin at the vinblastine site |
| Q48260352 | Antibacterial Evaluation and Virtual Screening of New Thiazolyl-Triazole Schiff Bases as Potential DNA-Gyrase Inhibitors |
| Q28551247 | AutoDockFR: Advances in Protein-Ligand Docking with Explicitly Specified Binding Site Flexibility |
| Q34040043 | BSP-SLIM: a blind low-resolution ligand-protein docking approach using predicted protein structures |
| Q91530373 | CB-Dock: a web server for cavity detection-guided protein-ligand blind docking |
| Q35181207 | Can structural features of kinase receptors provide clues on selectivity and inhibition? A molecular modeling study |
| Q35206344 | Challenges, applications, and recent advances of protein-ligand docking in structure-based drug design. |
| Q26779035 | Charting a Path to Success in Virtual Screening |
| Q92249524 | Coagulation Factor XIIIa Inhibitor Tridegin: On the Role of Disulfide Bonds for Folding, Stability, and Function |
| Q42939604 | Comparison of structure-based and threading-based approaches to protein functional annotation |
| Q38886443 | Competitive binding at a nicotinic receptor transmembrane site of two α7-selective positive allosteric modulators with differing effects on agonist-evoked desensitization |
| Q39743323 | Computational analysis of EBNA1 "druggability" suggests novel insights for Epstein-Barr virus inhibitor design |
| Q34325628 | Computational predictions of volatile anesthetic interactions with the microtubule cytoskeleton: implications for side effects of general anesthesia |
| Q47380401 | Dataset generated for Dissection of mechanisms of Trypanothione Reductase and Tryparedoxin Peroxidase through dynamic network analysis and simulations in leishmaniasis |
| Q47305260 | Deciphering how Cpl-7 cell wall-binding repeats recognize the bacterial peptidoglycan |
| Q39667620 | Design and synthesis of Hsp90 inhibitors: exploring the SAR of Sansalvamide A derivatives |
| Q51440878 | Differential interactions of a biological photosensitizer with liposome membranes having varying surface charges. |
| Q47146818 | Dynamic changes in binding interaction networks of sex steroids establish their non-classical effects |
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| Q56969963 | Epistructural Dynamics of Biological Water |
| Q28478619 | Exploring the landscape of protein-ligand interaction energy using probabilistic approach |
| Q37215648 | FINDSITE: a combined evolution/structure-based approach to protein function prediction |
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| Q36426352 | Flavin Binding to the Deca-heme Cytochrome MtrC: Insights from Computational Molecular Simulation |
| Q35661996 | Force Field Benchmark of Organic Liquids: Density, Enthalpy of Vaporization, Heat Capacities, Surface Tension, Isothermal Compressibility, Volumetric Expansion Coefficient, and Dielectric Constant |
| Q38571414 | Functioning of drug-metabolizing microsomal cytochrome P450s: In silico probing of proteins suggests that the distal heme 'active site' pocket plays a relatively 'passive role' in some enzyme-substrate interactions |
| Q84417497 | Homology modeling of the structure of acyl coA:isopenicillin N-acyltransferase (IAT) from Penicillium chrysogenum. IAT interaction studies with isopenicillin-N, combining molecular dynamics simulations and docking |
| Q39280041 | How does a drug molecule find its target binding site? |
| Q39002382 | Identification of Key Residues for Urate Specific Transport in Human Glucose Transporter 9 (hSLC2A9). |
| Q34219538 | Identification of selective inhibitors of the potassium channel Kv1.1-1.2((3)) by high-throughput virtual screening and automated patch clamp |
| Q30370764 | Improving accuracy and efficiency of blind protein-ligand docking by focusing on predicted binding sites. |
| Q89597711 | In Silico Strategies in Tuberculosis Drug Discovery |
| Q92729474 | In silico and in vitro evaluation of tetrahydropyridine compounds as efflux inhibitors in Mycobacterium abscessus |
| Q53362559 | Insights into the Interaction Mechanism of Ligands with Aβ42 Based on Molecular Dynamics Simulations and Mechanics: Implications of Role of Common Binding Site in Drug Design for Alzheimer's Disease. |
| Q87345890 | Insights into the influence of 5-HT2c aminoacidic variants with the inhibitory action of serotonin inverse agonists and antagonists |
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| Q35649957 | Interaction between the Natural Components in Danhong Injection (DHI) with Serum Albumin (SA) and the Influence of the Coexisting Multi-Components on the SaB-BSA Binding System: Fluorescence and Molecular Docking Studies |
| Q58773595 | Interaction 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 |
| Q36401456 | Interaction of Citrinin with Human Serum Albumin |
| Q90264468 | Interactions of zearalenone and its reduced metabolites α-zearalenol and β-zearalenol with serum albumins: species differences, binding sites, and thermodynamics |
| Q46275221 | Investigation of Non-Covalent Interactions of Aflatoxins (B1, B2, G1, G2, and M1) with Serum Albumin. |
| Q31151838 | Investigation of the interaction between the atypical agonist c[YpwFG] and MOR. |
| Q90193662 | Key Topics in Molecular Docking for Drug Design |
| Q37701430 | LIBSA--a method for the determination of ligand-binding preference to allosteric sites on receptor ensembles |
| Q42657141 | Molecular dynamics simulation analysis of Focal Adhesive Kinase (FAK) docked with solanesol as an anti-cancer agent |
| Q36526260 | Molecular interaction studies of HIV-1 matrix protein p17 and heparin: identification of the heparin-binding motif of p17 as a target for the development of multitarget antagonists |
| Q33590792 | Molecular modeling of lanthionine synthetase component C-like protein 2: a potential target for the discovery of novel type 2 diabetes prophylactics and therapeutics |
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| Q36337739 | Novel ligands that target the mitochondrial membrane protein mitoNEET |
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| Q28475112 | Palmitic acid analogs exhibit nanomolar binding affinity for the HIV-1 CD4 receptor and nanomolar inhibition of gp120-to-CD4 fusion |
| Q34262313 | Pharmacophore-based virtual screening to aid in the identification of unknown protein function |
| Q49957326 | Potential Breast Anticancer Drug Targets Revealed by Differential Gene Regulatory Network Analysis and Molecular Docking: Neoadjuvant Docetaxel Drug as a Case Study. |
| Q38302492 | Potential mechanism of action of meso-dihydroguaiaretic acid on Mycobacterium tuberculosis H37Rv. |
| Q34827173 | Potentiation of alpha7 nicotinic acetylcholine receptors via an allosteric transmembrane site |
| Q51911024 | Solvent-exposed backbone loosens the hydration shell of soluble folded proteins. |
| Q57781260 | Structural investigations into the binding mode of novel neolignans Cmp10 and Cmp19 microtubule stabilizers byin silicomolecular docking, molecular dynamics, and binding free energy calculations |
| Q80162928 | Structure-based calculation of binding affinities of alpha 2A-adrenoceptor agonists |
| Q54433838 | Structure-function relationships of the human bitter taste receptor hTAS2R1: insights from molecular modeling studies. |
| Q47667688 | Synthesis and spectroscopic characterization study of new palladium complexes containing bioactive O,O-chelated ligands: evaluation of the DNA/protein BSA interaction, in vitro antitumoural activity and molecular docking. |
| Q39871914 | Synthesis, modelling, and antimitotic properties of tricyclic systems characterised by a 2-(5-Phenyl-1H-pyrrol-3-yl)-1,3,4-oxadiazole moiety |
| Q47250664 | Systematic exploration of multiple drug binding sites |
| Q35597254 | The Structure of an NDR/LATS Kinase-Mob Complex Reveals a Novel Kinase-Coactivator System and Substrate Docking Mechanism |
| Q39469128 | The interaction pattern between a homology model of 40S ribosomal S9 protein of Rhizoctonia solani and 1-hydroxyphenaize by docking study. |
| Q51552311 | The inverse type II β-turn on D-Trp-Phe, a pharmacophoric motif for MOR agonists. |
| Q80830426 | The studies on substrate, product and inhibitor binding to a wild-type and neuronopathic form of human acid-beta-glucosidase |
| Q42215981 | Three-Dimensional Structure of Arabidopsis thaliana Lipase Predicted by Homology Modeling Method |
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| Q45259690 | Unraveling the binding interaction and kinetics of a prospective anti-HIV drug with a model transport protein: results and challenges |
| Q39564721 | Unravelling the binding mechanism and protein stability of human serum albumin while interacting with nefopam analogues: a biophysical and insilico approach |
| Q46196442 | Using AutoDock for ligand-receptor docking |
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