QM/MM studies of the enzyme-catalyzed dechlorination of 4-chlorobenzoyl-CoA provide insight into reaction energetics

Journal of the American Chemical Society

Volumn 126, Issue 42, 2004, Pages 13649-13658

  Xu, Dingguo ^a   Wei, Yanseng ^a   Wu, Jingbo ^a   Dunaway Mariano, Debra ^a   Guo, Hua ^a   Cui, Qiang ^b   Gao, Jiali ^c  

^a UNIVERSITY OF NEW MEXICO   (United States)

^b UNIVERSITY OF WISCONSIN MADISON   (United States)

^c UNIVERSITY OF MINNESOTA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYSIS; DECHLORINATION; FREE ENERGY; HYDROGEN BONDS; MUTAGENESIS; SUBSTITUTION REACTIONS;

AROMATIC SUBSTITUTION MECHANISM; BENZOYL MOIETY; DEHALOGENASE;

ENZYMES;

4 CHLOROBENZOYL COENZYME A; ENZYME; UNCLASSIFIED DRUG;

ARTICLE; CATALYSIS; CHEMICAL REACTION; DECHLORINATION; ENERGY TRANSFER; ENZYME KINETICS; ENZYME MECHANISM; ENZYME SUBSTRATE; HYDROGEN BOND; MOLECULAR MECHANICS; MOLECULAR STABILITY; REACTION ANALYSIS; SUBSTITUTION REACTION;

ACYL COENZYME A; CATALYSIS; CRYSTALLOGRAPHY, X-RAY; HYDROGEN BONDING; HYDROLASES; KINETICS; MODELS, MOLECULAR; QUANTUM THEORY; THERMODYNAMICS;

EID: 6444229663     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0460211     Document Type: Article

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