Optimizing the affinity and specificity of ligand binding with the inclusion of solvation effect

Proteins: Structure, Function and Bioinformatics

Volumn 83, Issue 9, 2015, Pages 1632-1642

  Yan, Zhiqiang ^a   Wang, Jin ^a,b  

^a CHANGCHUN INSTITUTE OF APPLIED CHEMISTRY   (China)

^b STONY BROOK UNIVERSITY   (United States)

Author keywords

Binding affinity; Binding specificity; Protein ligand binding; Scoring function; Solvation energy; SPA

Indexed keywords

LIGAND; PROTEIN; SOLVENT; PROTEIN BINDING; SOLUTION AND SOLUBILITY;

ARTICLE; ATOM; BINDING AFFINITY; BINDING SITE; CONFORMATION; CORRELATION COEFFICIENT; ENERGY; LIGAND BINDING; MOLECULAR DOCKING; PRIORITY JOURNAL; SOLVATION; ALGORITHM; BINDING COMPETITION; BIOLOGY; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; METABOLISM; MONTE CARLO METHOD; PROCEDURES; PROTEIN TERTIARY STRUCTURE; REPRODUCIBILITY; SOLUTION AND SOLUBILITY; THERMODYNAMICS;

ALGORITHMS; BINDING, COMPETITIVE; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; LIGANDS; MODELS, CHEMICAL; MODELS, MOLECULAR; MONTE CARLO METHOD; PROTEIN BINDING; PROTEIN STRUCTURE, TERTIARY; PROTEINS; REPRODUCIBILITY OF RESULTS; SOLUTIONS; SOLVENTS; THERMODYNAMICS;

EID: 84939564287     PISSN: 08873585     EISSN: 10970134     Source Type: Journal    
DOI: 10.1002/prot.24848     Document Type: Article

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