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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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| Autores principales: | , , , |
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| Formato: | Artigo |
| Lenguaje: | Inglês |
| Publicado: |
2012
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| Materias: | |
| Acceso en línea: | 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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