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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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Detalles Bibliográficos
Autores principales:	Jafari, Sonia, Ryde, Ulf, Irani, Mehdi
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2021
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8023669/ https://www.ncbi.nlm.nih.gov/pubmed/33543623 http://dx.doi.org/10.1021/acs.jctc.0c01121

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