Modeling evolution of hydrogen bonding and stabilization of transition states in the process of cocaine hydrolysis catalysed by human butyrylcholinesterase

Proteins: Structure, Function and Genetics

Volumn 62, Issue 1, 2006, Pages 99-110

  Gao, Daquan ^a   Zhan, Chang Guo ^a  

^a University of Kentucky   (United States)

Author keywords

( ) cocaine; BChe cocaine complex; Hydrogen bonding; Molecular dynamics simulation; QM MM calculation

Indexed keywords

ACETYLCHOLINE; CARBONYL DERIVATIVE; CARBOXYL GROUP; CHOLINESTERASE; COCAINE; OXYGEN;

ACYLATION; ARTICLE; DEACYLATION; DRUG HYDROLYSIS; ENERGY; ENZYME SUBSTRATE COMPLEX; EVOLUTION; HUMAN; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MODEL; PRIORITY JOURNAL; QUANTUM MECHANICS; REACTION ANALYSIS;

BUTYRYLCHOLINESTERASE; CATALYSIS; COCAINE; COMPUTER SIMULATION; ENZYME STABILITY; HUMANS; HYDROGEN BONDING; HYDROLYSIS; MODELS, MOLECULAR; SOFTWARE; SUBSTRATE SPECIFICITY;

EID: 30344445104     PISSN: 08873585     EISSN: None     Source Type: Journal    
DOI: 10.1002/prot.20713     Document Type: Article

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