Reproducing crystal binding modes of Ligand functional groups using site-identification by Ligand competitive saturation (SILCS) simulations

Journal of Chemical Information and Modeling

Volumn 51, Issue 4, 2011, Pages 877-896

  Raman, E Prabhu ^a   Yu, Wenbo ^a   Guvench, Olgun ^b   MacKerell, Alexander D ^a,c  

^a UNIVERSITY OF MARYLAND SCHOOL OF PHARMACY   (United States)

^b UNIVERSITY OF NEW ENGLAND   (United States)

^c HSF II   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CONFORMATIONS; CRYSTALS; FREE ENERGY; HYDROGEN BONDS; LIGANDS; MOLECULAR DYNAMICS; PROBABILITY DISTRIBUTIONS; PROTEINS; X RAY CRYSTALLOGRAPHY;

CRYSTAL CONFORMATION; HIGH-AFFINITY INHIBITORS; HYDROGEN BOND DONORS; LOW MOLECULAR WEIGHT; MOLECULAR DYNAMICS SIMULATIONS; RATIONAL DRUG DESIGNS; SITE IDENTIFICATION; X-RAY CRYSTALLOGRAPHIC STRUCTURES;

BINDING ENERGY;

BENZENE; LIGAND; PROPANE; PROTEIN; WATER;

ARTICLE; BINDING SITE; BIOLOGY; CHEMICAL STRUCTURE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; DRUG DESIGN; HYDROGEN BOND; METHODOLOGY; MOLECULAR DYNAMICS; PROTEIN BINDING; PROTEIN CONFORMATION; X RAY CRYSTALLOGRAPHY;

BENZENE; BINDING SITES; COMPUTATIONAL BIOLOGY; COMPUTER SIMULATION; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; HYDROGEN BONDING; LIGANDS; MODELS, MOLECULAR; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PROPANE; PROTEIN BINDING; PROTEIN CONFORMATION; PROTEINS; WATER;

EID: 79955425362     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci100462t     Document Type: Article

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