Unbinding pathways of GW4064 from human farnesoid X receptor as revealed by molecular dynamics simulations

Journal of Chemical Information and Modeling

Volumn 52, Issue 11, 2012, Pages 3043-3052

  Li, Weihua ^a,b   Fu, Jing ^a   Cheng, Feixiong ^a   Zheng, Mingyue ^b   Zhang, Jian ^c   Liu, Guixia ^a   Tang, Yun ^a  

^a EAST CHINA UNIVERSITY OF SCIENCE AND TECHNOLOGY   (China)

^b SHANGHAI INSTITUTE OF MATERIA MEDICA   (China)

^c SHANGHAI JIAO TONG UNIVERSITY SCHOOL OF MEDICINE   (China)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL CHEMISTRY; CRYSTAL STRUCTURE; LIGANDS;

COMPUTATIONAL STUDIES; FARNESOID X RECEPTORS; GLUCOSE METABOLISM; HEPATIC REGENERATION; INTERMEDIATE STATE; MOLECULAR DYNAMICS SIMULATIONS; PHYSIOLOGICAL FUNCTIONS; STRUCTURAL MODIFICATIONS;

MOLECULAR DYNAMICS;

3 [2 [2 CHLORO 4 [3 (2,6 DICHLOROPHENYL) 5 ISOPROPYL 4 ISOXAZOLYLMETHOXY]PHENYL]VINYL]BENZOIC ACID; CELL RECEPTOR; FARNESOID X RECEPTOR; FARNESOID X-ACTIVATED RECEPTOR; ISOXAZOLE DERIVATIVE;

ALGORITHM; ARTICLE; CHEMISTRY; DRUG POTENTIATION; HUMAN; KINETICS; MOLECULAR DYNAMICS; PROTEIN SECONDARY STRUCTURE; THERMODYNAMICS; X RAY CRYSTALLOGRAPHY;

ALGORITHMS; CRYSTALLOGRAPHY, X-RAY; HUMANS; ISOXAZOLES; KINETICS; MOLECULAR DYNAMICS SIMULATION; PROTEIN STRUCTURE, SECONDARY; RECEPTORS, CYTOPLASMIC AND NUCLEAR; THERMODYNAMICS;

EID: 84870006771     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300459k     Document Type: Article

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