Combining docking and molecular dynamic simulations in drug design.
about
Prospecting for novel plant-derived molecules of Rauvolfia serpentina as inhibitors of Aldose Reductase, a potent drug target for diabetes and its complicationsIdentification of xenoestrogens in food additives by an integrated in silico and in vitro approachComputational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitorsMolecular docking and structure-based drug design strategiesComputational studies of marine toxins targeting ion channelsProtein flexibility in docking and surface mappingComputational Insights into Substrate and Site Specificities, Catalytic Mechanism, and Protonation States of the Catalytic Asp Dyad of β -SecretaseMolecular simulations of carbohydrates and protein-carbohydrate interactions: motivation, issues and prospectsAn integrated computational approach to rationalize the activity of non-zinc-binding MMP-2 inhibitorsThe bitter barricading of prostaglandin biosynthesis pathway: understanding the molecular mechanism of selective cyclooxygenase-2 inhibition by amarogentin, a secoiridoid glycoside from Swertia chirayita.An Effective Approach for Clustering InhA Molecular Dynamics Trajectory Using Substrate-Binding Cavity FeaturesDevelopment of an informatics infrastructure for data exchange of biomolecular simulations: Architecture, data models and ontologySoftware and resources for computational medicinal chemistryRational drug design applied to myeloperoxidase inhibition.Molecular modeling study on the allosteric inhibition mechanism of HIV-1 integrase by LEDGF/p75 binding site inhibitors.Mechanism and energetics of charybdotoxin unbinding from a potassium channel from molecular dynamics simulationsModification of S-Adenosyl-l-Homocysteine as Inhibitor of Nonstructural Protein 5 Methyltransferase Dengue Virus Through Molecular Docking and Molecular Dynamics Simulation.Computational study of aggregation mechanism in human lysozyme[D67H]Antiprotozoal Activities of Tiliroside and other Compounds from Sphaeralcea angustifolia (Cav.) G. Don.Mining flexible-receptor docking experiments to select promising protein receptor snapshots.Effect of Binding Pose and Modeled Structures on SVMGen and GlideScore Enrichment of Chemical Libraries.Using free energy of binding calculations to improve the accuracy of virtual screening predictions.Novel human mPGES-1 inhibitors identified through structure-based virtual screening.Bioinformatics and molecular modeling in glycobiology.FReDoWS: a method to automate molecular docking simulations with explicit receptor flexibility and snapshots selection.Effect of the explicit flexibility of the InhA enzyme from Mycobacterium tuberculosis in molecular docking simulations.In silico modification of suberoylanilide hydroxamic acid (SAHA) as potential inhibitor for class II histone deacetylase (HDAC).Combining weak affinity chromatography, NMR spectroscopy and molecular simulations in carbohydrate-lysozyme interaction studies.A molecular-modeling toolbox aimed at bridging the gap between medicinal chemistry and computational sciences.Recent advances in employing molecular modelling to determine the specificity of glycan-binding proteins.Virtual screening of chemical libraries for drug discovery.Molecular dynamics simulation of complex Histones Deacetylase (HDAC) Class II Homo Sapiens with suberoylanilide hydroxamic acid (SAHA) and its derivatives as inhibitors of cervical cancer.Computational approaches for designing potent and selective analogs of peptide toxins as novel therapeutics.Accurate determination of the binding free energy for KcsA-charybdotoxin complex from the potential of mean force calculations with restraintsMolecular docking: a powerful approach for structure-based drug discoveryEfficient incorporation of protein flexibility and dynamics into molecular docking simulationsCombined docking, molecular dynamics simulations and spectroscopic studies for the rational design of a dipeptide ligand for affinity chromatography separation of human serum albumin.Solvent interaction energy calculations on molecular dynamics trajectories: increasing the efficiency using systematic frame selection.Computational identification and binding analysis of orphan human cytochrome P450 4X1 enzyme with substrates.Site Identification by Ligand Competitive Saturation (SILCS) simulations for fragment-based drug design
P2860
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P2860
Combining docking and molecular dynamic simulations in drug design.
description
2006 nî lūn-bûn
@nan
2006 թուականի Սեպտեմբերին հրատարակուած գիտական յօդուած
@hyw
2006 թվականի սեպտեմբերին հրատարակված գիտական հոդված
@hy
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
name
Combining docking and molecular dynamic simulations in drug design.
@ast
Combining docking and molecular dynamic simulations in drug design.
@en
type
label
Combining docking and molecular dynamic simulations in drug design.
@ast
Combining docking and molecular dynamic simulations in drug design.
@en
prefLabel
Combining docking and molecular dynamic simulations in drug design.
@ast
Combining docking and molecular dynamic simulations in drug design.
@en
P2093
P2860
P356
P1476
Combining docking and molecular dynamic simulations in drug design.
@en
P2093
Andrey A Bliznyuk
Hernán Alonso
Jill E Gready
P2860
P304
P356
10.1002/MED.20067
P577
2006-09-01T00:00:00Z