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Journal of Computer-Aided Molecular Design

Volumn 15, Issue 8, 2001, Pages 681-695

Improved convergence of binding affinities with free energy perturbation: Application to nonpeptide ligands with pp60src SH2 domain

(2) Price, D J a Jorgensen, W L a

a YALE UNIVERSITY (United States)

Author keywords

Binding affinity; Free energy perturbation; Monte Carlo; SH2; Src

Indexed keywords

AMIDES; BINDING ENERGY; FREE ENERGY; HYDROGEN BONDS; IRON COMPOUNDS; MOLECULES; MONTE CARLO METHODS;

BINDING AFFINITIES; FREE ENERGY OF BINDING; FREE ENERGY PERTURBATION; IMPROVED CONVERGENCE; MONTE CARLO; MONTE CARLO'S SIMULATION; NONPEPTIDE; RELATIVE FREE ENERGY; SH2 DOMAIN; SRC;

LIGANDS;

4 [[[4 (CYCLOHEXYL METHOXY)BENZYL]AMINO]CARBONYL]PHENYL PHOSPHATE; AMIDE; BENZENE DERIVATIVE; HYDROGEN; LIGAND; PROTEIN KINASE P60; SULFUR; UNCLASSIFIED DRUG; WATER;

ARTICLE; ATOM; BINDING AFFINITY; CHEMICAL MODIFICATION; CONTROLLED STUDY; ENERGY; HYDRATION; HYDROGEN BOND; HYDROPHILICITY; INTERMETHOD COMPARISON; MODEL; MOLECULE; PREDICTION; PRIORITY JOURNAL; PROTEIN DOMAIN; SIMULATION; SYSTEM ANALYSIS;

EID: 0034749820 PISSN: 0920654X EISSN: None Source Type: Journal
DOI: 10.1023/A:1012266200343 Document Type: Article

Times cited : (29)

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