Cocaine esterase-cocaine binding process and the free energy profiles by molecular dynamics and potential of mean force simulations

Journal of Physical Chemistry B

Volumn 116, Issue 10, 2012, Pages 3361-3368

  Huang, Xiaoqin ^a   Zhao, Xinyun ^a   Zheng, Fang ^a   Zhan, Chang Guo ^a  

^a University of Kentucky   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; ENZYMES; ESTERS; FREE ENERGY;

AROMATIC RESIDUES; BENZOYL GROUP; BINDING FREE ENERGY; BINDING PROCESS; CARBONYL OXYGEN; COCAINE BINDING; COMPUTATIONAL PREDICTIONS; EXPERIMENTAL DATA; EXPERIMENTAL KINETICS; HYDROPHOBIC RESIDUES; MD SIMULATION; MICHAELIS-MENTEN CONSTANT; POTENTIAL OF MEAN FORCE; WILD TYPES;

MOLECULAR DYNAMICS;

EID: 84863358861     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp2111605     Document Type: Article

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