Test MM-PB/SA on true conformational ensembles of protein-ligand complexes

Journal of Chemical Information and Modeling

Volumn 50, Issue 9, 2010, Pages 1682-1692

  Li, Yan ^a   Liu, Zhihai ^a   Wang, Renxiao ^a  

^a SHANGHAI INSTITUTE OF ORGANIC CHEMISTRY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

COMPLEXATION; COST EFFECTIVENESS; FREE ENERGY; LIGANDS; MOLECULAR MECHANICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTEINS;

BINDING FREE ENERGY; COMPUTER GENERATED; CONFORMATIONAL ENSEMBLE; DIVERSE PROTEINS; GENERALIZED BORN SURFACE AREAS (GBSA); POISSON BOLTZMANN SURFACE AREAS (PBSA); PROTEIN-LIGAND COMPLEXES; SCORING FUNCTIONS;

BINDING ENERGY;

LIGAND;

ARTICLE; NUCLEAR MAGNETIC RESONANCE; POISSON DISTRIBUTION; PROTEIN CONFORMATION;

LIGANDS; NUCLEAR MAGNETIC RESONANCE, BIOMOLECULAR; POISSON DISTRIBUTION; PROTEIN CONFORMATION;

EID: 77957225016     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100036a     Document Type: Article

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