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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...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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Cambridge University Press
2022
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| 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 |