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Reaction Pathway and Free Energy Profile for Butyrylcholinesterase-Catalyzed Hydrolysis of Acetylcholine

Catalytic mechanism for butyrylcholineserase (BChE)-catalyzed hydrolysis of acetylcholine (ACh) has been studied by performing pseudobond first-principles quantum mechanical/molecular mechanical-free energy (QM/MM-FE) calculations on both acylation and deacylation of BChE. It has been shown that the...

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Bibliographic Details
Main Authors: Chen, Xi, Fang, Lei, Liu, Junjun, Zhan, Chang-Guo
Format: Artigo
Language:Inglês
Published: 2010
Subjects:
Online Access:https://ncbi.nlm.nih.gov/pmc/articles/PMC3033463/
https://ncbi.nlm.nih.gov/pubmed/21175195
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp110709a
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