Quick and Accurate Estimates of Mutation Effects on Transition-State Stabilization of Enzymes from Molecular Simulations with Restrained Transition States.

Abstract excerpt

Data science and machine learning are revolutionizing enzyme engineering; however, high-throughput simulations for screening large libraries of enzyme variants remain a challenge. Here, we present a novel but highly simple approach to comparing enzyme variants with fully atomistic classical molecular dynamics (MD) simulations on a tractable timescale. Our method greatly simplifies the problem by restricting...

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