Reaction pathway and free energy profile for prechemical reaction step of human butyrylcholinesterase-catalyzed hydrolysis of (-)-cocaine by combined targeted molecular dynamics and potential of mean force simulations

Journal of Physical Chemistry B

Volumn 114, Issue 42, 2010, Pages 13545-13554

  Huang, Xiaoqin ^a   Pan, Yongmei ^a   Zheng, Fang ^a   Zhan, Chang Guo ^a  

^a University of Kentucky   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY BARRIERS; FREE ENERGY; MOLECULAR DYNAMICS; REACTION KINETICS; ROTATION;

BINDING POCKETS; BUTYRYLCHOLINESTERASE; COCAINE BINDING; COMPUTATIONAL DESIGN; COMPUTATIONAL PROTOCOLS; COMPUTATIONAL STRATEGY; COMPUTATIONAL STUDIES; ENERGY PROFILE; EXPERIMENTAL KINETICS; LIGAND ROTATION; POTENTIAL OF MEAN FORCE; PRE-REACTIVE COMPLEXES; REACTION PATHWAYS; REACTION STEPS; RELATIVE FREE ENERGY; STERIC HINDRANCES; STRUCTURAL TRANSFORMATION; TARGETED MOLECULAR DYNAMICS; TRANSITION STATE;

BINDING ENERGY;

EID: 77958478321     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp106539w     Document Type: Article

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