Coarse-grained molecular dynamics simulations of protein-ligand binding

Journal of Computational Chemistry

Volumn 35, Issue 25, 2014, Pages 1835-1845

  Negami, Tatsuki ^a   Shimizu, Kentaro ^a   Terada, Tohru ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

coarse grained molecular dynamics simulation; dissociation constant; ligand binding; ligand flux; ligand binding pathway; MARTINI; protein; rate constant

Indexed keywords

COMPUTER SIMULATION; DISSOCIATION; MOLECULAR DYNAMICS; MOLECULES; PROTEINS; RATE CONSTANTS; SUGAR (SUCROSE);

COARSE-GRAINED MOLECULAR DYNAMICS; COARSE-GRAINED MOLECULAR DYNAMICS SIMULATIONS; DISSOCIATION CONSTANT; EXPERIMENTAL VALUES; LIGAND BINDING; LIGAND-BINDING SITES; MARTINI; PHYSICOCHEMICAL PROPERTY;

LIGANDS;

1,2 DICHLOROETHANE; GLUCOSE; GLYCOSYLTRANSFERASE; HALOALKANE DEHALOGENASE; HYDROLASE; LEVANSUCRASE; LIGAND; SUCROSE; WATER;

BINDING SITE; CHEMICAL STRUCTURE; CHEMISTRY; DIFFUSION; KINETICS; METABOLISM; MOLECULAR DYNAMICS; X RAY CRYSTALLOGRAPHY;

BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DIFFUSION; ETHYLENE DICHLORIDES; GLUCOSE; HEXOSYLTRANSFERASES; HYDROLASES; KINETICS; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; SUCROSE; WATER;

EID: 84906783769     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23693     Document Type: Article

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