Article
Using Data Science for Mechanistic Insights and Selectivity Predictions in a Non-Natural Biocatalytic Reaction.
Journal of the American Chemical Society - 16 Aug 2023
Clements Hanna D, Flynn Autumn R, Nicholls Bryce T, Grosheva Daria, Lefave Sarah J, Merriman Morgan T, Hyster Todd K, Sigman Matthew S
Abstract excerpt
The study of non-natural biocatalytic transformations relies heavily on empirical methods, such as directed evolution, for identifying improved variants. Although exceptionally effective, this approach provides limited insight into the molecular mechanisms behind the transformations and necessitates multiple protein engineering campaigns for new reactants. To address this limitation, we disclose a strategy to...
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