Computational design of an amidase by combining the best electrostatic features of two promiscuous hydrolases

作者：Miquel À. Galmés, Alexander R. Nödling, Kaining He, Louis Y. P. Luk, Katarzyna Świderek, Vicent Moliner · 发表于：Chemical Science · 年份：2022 · DOI：10.1039/d2sc00778a · 被引用次数：24 · 研究领域：Enzyme Catalysis and Immobilization、Protein Structure and Dynamics、Enzyme Structure and Function

of the inserted aspartate and counteracting the anticipated catalytic effect. This prediction was experimentally confirmed with a 1.3-fold increase in activity. The good agreement between theoretical and experimental results, as well as the linear correlation between the electrostatic properties and the activation energy barriers, suggest that the presented computational-based investigation can transform in an enzyme engineering approach.