Reaction pathway and free energy profile for papain-catalyzed hydrolysis of N-acetyl-Phe-Gly 4-nitroanilide

Possible reaction pathways for papain-catalyzed hydrolysis of N-acetyl-Phe-Gly 4-nitroanilide (APGNA) have been studied by performing pseudobond first-principles quantum mechanical/molecular mechanical-free energy (QM/MM-FE) calculations. The whole hydrolysis process includes two stages: acylation a...

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Главные авторы: Wei, Donghui, Huang, Xiaoqin, Tang, Mingsheng, Zhan, Chang-Guo
Формат: Artigo
Язык:Inglês
Опубликовано: 2013
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Article
Online-ссылка:https://ncbi.nlm.nih.gov/pmc/articles/PMC3770148/
https://ncbi.nlm.nih.gov/pubmed/23862626
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/bi400629r
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