Role of Enzyme and Active Site Conformational Dynamics in the Catalysis by α-Amylase Explored with QM/MM Molecular Dynamics

[Image: see text] We assessed enzyme:substrate conformational dynamics and the rate-limiting glycosylation step of a human pancreatic α-amylase:maltopentose complex. Microsecond molecular dynamics simulations suggested that the distance of the catalytic Asp197 nucleophile to the anomeric carbon of t...

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Detalles Bibliográficos
Autores principales: Neves, Rui P. P., Fernandes, Pedro A., Ramos, Maria J.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9778734/
https://www.ncbi.nlm.nih.gov/pubmed/35880954
http://dx.doi.org/10.1021/acs.jcim.2c00691

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9778734/
https://www.ncbi.nlm.nih.gov/pubmed/35880954
http://dx.doi.org/10.1021/acs.jcim.2c00691

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