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Molecular recognition at the active site of factor Xa: cation-π interactions, stacking on planar peptide surfaces, and replacement of structural waterGrid inhomogeneous solvation theory: hydration structure and thermodynamics of the miniature receptor cucurbit[7]urilRapid and accurate prediction and scoring of water molecules in protein binding sitesAdverse drug reaction prediction using scores produced by large-scale drug-protein target docking on high-performance computing machinesIncorporating replacement free energy of binding-site waters in molecular docking.Effect of explicit water molecules on ligand-binding affinities calculated with the MM/GBSA approach.Thermodynamics of Water in an Enzyme Active Site: Grid-Based Hydration Analysis of Coagulation Factor Xa.Dipole Moment and Binding Energy of Water in Proteins from Crystallographic AnalysisRecent Advances and Applications of Molecular Docking to G Protein-Coupled Receptors.Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling.Enthalpic Breakdown of Water Structure on Protein Active-Site Surfaces.Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST.Strategic targeting of multiple water-mediated interactions: a concise and rational structure-based design approach to potent and selective MMP-13 inhibitorsCombining solvent thermodynamic profiles with functionality maps of the Hsp90 binding site to predict the displacement of water molecules.Solvation Structure and Thermodynamic Mapping (SSTMap): An Open-Source, Flexible Package for the Analysis of Water in Molecular Dynamics Trajectories.A combined treatment of hydration and dynamical effects for the modeling of host-guest binding thermodynamics: the SAMPL5 blinded challenge.Improving protein-ligand docking with flexible interfacial water molecules using SWRosettaLigand.Noticing the unnoticed: bridging structural data and drug design.An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings.
P2860
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P2860
description
2010 nî lūn-bûn
@nan
2010年の論文
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2010年学术文章
@wuu
2010年学术文章
@zh-cn
2010年学术文章
@zh-hans
2010年学术文章
@zh-my
2010年学术文章
@zh-sg
2010年學術文章
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2010年學術文章
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2010年學術文章
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name
Accounting for water molecules in drug design.
@en
type
label
Accounting for water molecules in drug design.
@en
prefLabel
Accounting for water molecules in drug design.
@en
P2860
P1476
Accounting for water molecules in drug design.
@en
P2093
Felice C Lightstone
Sergio E Wong
P2860
P356
10.1517/17460441.2011.534452
P407
P577
2010-11-23T00:00:00Z