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Computational prediction of ω-transaminase selectivity by deep learning analysis of molecular dynamics trajectories

We previously presented a computational protocol to predict the enzymatic (enantio)selectivity of an ω-transaminase towards a set of ligands (Ramírez-Palacios et al. (2021) Journal of Chemical Information and Modeling 61(11), 5569–5580) by counting the number of binding poses present in molecular dy...

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Detalles Bibliográficos
Autores principales:	Ramírez-Palacios, Carlos, Marrink, Siewert J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Cambridge University Press 2022
Materias:	Research Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10392675/ https://www.ncbi.nlm.nih.gov/pubmed/37529033 http://dx.doi.org/10.1017/qrd.2022.22

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