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Modeling Evolution of Hydrogen Bonding and Stabilization of Transition States in the Process of Cocaine Hydrolysis Catalyzed by Human Butyrylcholinesterase

Molecular dynamics (MD) simulations and quantum mechanical/molecular mechanical (QM/MM) calculations were performed on the prereactive enzyme-substrate complex, transition states, intermediates, and product involved in the process of human butyrylcholinesterase (BChE)-catalyzed hydrolysis of (−)-coc...

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Detalles Bibliográficos
Main Authors: Gao, Daquan, Zhan, Chang-Guo
Formato: Artigo
Idioma:Inglês
Publicado: 2006
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Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC2882100/
https://ncbi.nlm.nih.gov/pubmed/16288482
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/prot.20713
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