Reaction mechanism for cocaine esterase-catalyzed hydrolyses of (+)- and (-)-cocaine: Unexpected common rate-determining step

Journal of Physical Chemistry B

Volumn 115, Issue 17, 2011, Pages 5017-5025

  Liu, Junjun ^a   Zhao, Xinyun ^a   Yang, Wenchao ^a   Zhan, Chang Guo ^a  

^a University of Kentucky   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ACYLATION; AMINO ACIDS; CALCULATIONS; CATALYSIS; CATALYST ACTIVITY; DESIGN; ENZYMES; ESTERIFICATION; ESTERS; FREE ENERGY; MOLECULAR MODELING; RATE CONSTANTS;

BUTYRYLCHOLINESTERASE; CARBONYL CARBON; CATALYTIC ACTIVITY; CATALYTIC MECHANISMS; CATALYTIC RATES; COMPUTATIONAL RESULTS; DEACYLATION; EXPERIMENTAL KINETICS; FIRST-PRINCIPLES; FREE-ENERGY CALCULATIONS; HYDROXYL GROUPS; NUCLEOPHILIC ATTACK; QUANTUM MECHANICAL/MOLECULAR MECHANICAL; RATE DETERMINING STEP; RATIONAL DESIGN; REACTION MECHANISM; REACTION STEPS; THERAPEUTIC TREATMENTS; TRANSITION STATE;

HYDROLYSIS;

EID: 79955494695     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp200975v     Document Type: Article

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