Incorporating replacement free energy of binding-site waters in molecular docking

Proteins: Structure, Function and Bioinformatics

Volumn 82, Issue 9, 2014, Pages 1765-1776

  Sun, Hanzi ^a,b   Zhao, Lifeng ^b   Peng, Shiming ^b   Huang, Niu ^a,b  

^a BEIJING NORMAL UNIVERSITY   (China)

^b NATIONAL INSTITUTE OF BIOLOGICAL SCIENCES   (China)

Author keywords

Binding pose; Binding site water; Docking enrichment; Molecular docking; Molecular dynamics; Receptor desolvation energy

Indexed keywords

BINDING SITE WATER; SOLVENT; UNCLASSIFIED DRUG; WATER; LIGAND; PROTEIN; PROTEIN BINDING;

ALGORITHM; ARTICLE; BINDING SITE; COMPLEX FORMATION; CRYSTAL; ENERGY; ENERGY COST; GEOMETRY; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; PRIORITY JOURNAL; PROTEIN STRUCTURE; PROTEIN TARGETING; SIMULATION; CHEMISTRY; THERMODYNAMICS;

ALGORITHMS; BINDING SITES; LIGANDS; MOLECULAR DOCKING SIMULATION; MOLECULAR DYNAMICS SIMULATION; PROTEIN BINDING; PROTEINS; THERMODYNAMICS; WATER;

EID: 84906314734     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.24530     Document Type: Article

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