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Reaction Pathway and Free Energy Barrier for Reactivation of Dimethylphosphoryl-inhibited Human Acetylcholinesterase

The dephosphorylation/reactivation mechanism and the corresponding free energy profile of dimethylphosphoryl-inhibited conjugate of human acetylcholinesterase (AChE) has been studied by performing first-principles quantum mechanical/molecular mechanical free energy (QM/MM-FE) calculations. Based on...

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Bibliografske podrobnosti
Main Authors: Liu, Junjun, Zhang, Yingkai, Zhan, Chang-Guo
Format: Artigo
Jezik:Inglês
Izdano: 2009
Teme:
Online dostop:https://ncbi.nlm.nih.gov/pmc/articles/PMC2795121/
https://ncbi.nlm.nih.gov/pubmed/19924840
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp9055335
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