A negative cooperativity mechanism of human CYP2E1 inferred from molecular dynamics simulations and free energy calculations

Journal of Chemical Information and Modeling

Volumn 51, Issue 12, 2011, Pages 3217-3225

  Li, Jue ^a   Wei, Dong Qing ^a   Wang, Jing Fang ^b,c   Li, Yi Xue ^a,c,d  

^a Shanghai Jiao Tong University   (China)

^b Shanghai Jiao Tong University   (China)

^c SHANGHAI CENTER FOR BIOINFORMATION TECHNOLOGY   (China)

^d Chinese Academy of Sciences   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ANILINE; BINDING ENERGY; BIOCHEMISTRY; ENZYMES; MOLECULAR DYNAMICS; SUBSTRATES;

ACTIVE SITE RESIDUES; CONSERVED RESIDUES; COOPERATIVE BINDING; FREE-ENERGY CALCULATIONS; LONG RANGE EFFECTS; MOLECULAR DYNAMICS SIMULATIONS; SHORT-RANGE EFFECTS; STRUCTURAL DIFFERENCES;

FREE ENERGY;

ANILINE; ANILINE DERIVATIVE; CYTOCHROME P450 2E1;

ARTICLE; BINDING SITE; CHEMISTRY; ENZYME SPECIFICITY; HUMAN; METABOLISM; MOLECULAR DYNAMICS; THERMODYNAMICS;

ANILINE COMPOUNDS; BINDING SITES; CYTOCHROME P-450 CYP2E1; HUMANS; MOLECULAR DYNAMICS SIMULATION; SUBSTRATE SPECIFICITY; THERMODYNAMICS;

EID: 84555194726     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci2004016     Document Type: Article

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