This research program develops and applies state-of-the-art computational methods to understand stereoselectivities of enzyme catalysts for reactions of high synthetic value. The control of stereoselectivity is an essential feature of efficient synthesis, and this program provides explanations of the origins of these selectivities and builds on these to predict new enzyme catalysts for stereoselective reactions. Collaborators test these predictions. These are critical elements in the synthesis of effective pharmaceutical agents.
The goal of this research program is to develop and apply state-of-the-art computational methods to understand stereoselectivities of enzyme catalysts for synthetically valuable transformations, to aid in the design of new stereoselective reagents and catalysts, and to demonstrate efficient computational methods that all chemists can use to study such problems. Collaborations with prominent biosynthetic laboratories have provided challenging goals and will provide experimental testing of predictions.
|Li, Guangyue; Garcia-Borràs, Marc; Fürst, Maximilian J L J et al. (2018) Overriding Traditional Electronic Effects in Biocatalytic Baeyer-Villiger Reactions by Directed Evolution. J Am Chem Soc 140:10464-10472|