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QM/MM Study of the Catalytic Reaction of Myrosinase; Importance of Assigning Proper Protonation States of Active-Site Residues
[Image: see text] Myrosinase from Sinapis alba hydrolyzes glycosidic bonds of β-d-S-glucosides. The enzyme shows an enhanced activity in the presence of l-ascorbic acid. In this work, we employed combined quantum mechanical and molecular mechanical (QM/MM) calculations and molecular dynamics simulat...
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| Publicado no: | J Chem Theory Comput |
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| Main Authors: | , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2021
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| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8023669/ https://ncbi.nlm.nih.gov/pubmed/33543623 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c01121 |
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