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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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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | 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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