Human butyrylcholinesterase-cocaine binding pathway and free energy profiles by molecular dynamics and potential of mean force simulations

Journal of Physical Chemistry B

Volumn 115, Issue 38, 2011, Pages 11254-11260

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

^a University of Kentucky   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; ENZYMES; FREE ENERGY; MOLECULAR DYNAMICS;

BINDING AFFINITIES; BINDING FREE ENERGY; BINDING PROCESS; BINDING SYSTEMS; BUTYRYLCHOLINESTERASE; ENERGY PROFILE; ENZYME THERAPY; PERIPHERAL ANIONIC SITE; POTENTIAL OF MEAN FORCE; RATE DETERMINING STEP; RATIONAL DESIGN; RELATIVE ORDER; WILD TYPES;

BINDING ENERGY;

EID: 80053106260     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp2047807     Document Type: Article

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