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Reaction Mechanism for Cocaine Esterase-Catalyzed Hydrolyses of (+)- and (−)-Cocaine: Unexpected Common Rate-Determining Step

First-principles quantum mechanical/molecular mechanical (QM/MM)-free energy (FE) calculations have been performed to examine catalytic mechanism for cocaine esterase (CocE)-catalyzed hydrolysis of (+)-cocaine in comparison with CocE-catalyzed hydrolysis of (−)-cocaine. It has been shown that the ac...

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Detalhes bibliográficos
Main Authors: Liu, Junjun, Zhao, Xinyun, Yang, Wenchao, Zhan, Chang-Guo
Formato: Artigo
Idioma:Inglês
Publicado em: 2011
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC3087188/
https://ncbi.nlm.nih.gov/pubmed/21486046
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp200975v
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