Directed Evolution of Protoglobin Optimizes the Enzyme Electric Field
Shobhit S. Chaturvedi,
Santiago Vargas,
Pujan Ajmera
et al.
Abstract:To unravel why computational design fails in creating viable enzymes, while directed evolution (DE) succeeds, our research delves into the laboratory evolution of Protoglobin. DE has adapted this protein to efficiently catalyze carbene transfer reactions. We show that the previously proposed enhanced substrate access and binding alone cannot account for increased yields during DE. The 3D electric field in the entire active site is tracked through protein dynamics, clustered using the affinity propagation algor… Show more
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