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Ab initio QM/MM free-energy studies of arginine deiminase catalysis: The protonation state of the Cys nucleophile
The first step of the hydrolytic deimination of l-arginine catalyzed by arginine deiminase is examined using ab initio quantum mechanical/molecular mechanical molecular dynamics simulations. Two possible protonation states of the nucleophilic Cys406 residue were investigated and the corresponding ac...
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| Main Authors: | , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2011
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3070061/ https://ncbi.nlm.nih.gov/pubmed/21395290 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/jp200843s |
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