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Reaction Pathway and Free Energy Profiles for Butyrylcholinesterase- Catalyzed Hydrolysis of Acetylthiocholine

The catalytic mechanism for butyrylcholineserase (BChE)-catalyzed hydrolysis of acetylthiocholine (ATCh) 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. Additional quantu...

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Main Authors: Chen, Xi, Fang, Lei, Liu, Junjun, Zhan, Chang-Guo
格式: Artigo
語言:Inglês
出版: 2012
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在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC3292049/
https://ncbi.nlm.nih.gov/pubmed/22304234
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/bi201786s
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