Evaluating Mechanical-Embedding ML/MM for Predicting Mutation Effects in Chorismate Mutase Catalysis.

Abstract excerpt

Predicting how mutations alter enzyme catalysis remains a central challenge in enzymology and enzyme engineering. Although quantum mechanics/molecular mechanics (QM/MM) simulations can in principle compute the activation free energy associated with enzymatic reactions, their high computational cost limits systematic studies across many variants. Here, we benchmark a mechanical-embedding machine learning...

Topics

• Chorismate Mutase
• Mutation
• Molecular Dynamics Simulation
• Biocatalysis
• Thermodynamics
• Machine Learning