As poineered by Dr. Jiali Gao and others, ab initio QM/MM free energy simulations have provided invaluable insights into many enzyme reactions.  However, these simulations are quite expensive.  In this talk, we will discuss the use of multiple timestep integration and machine-learning potentials for accelerating these simulations.  The HNH-domain catalysis with I-PpoI and Cas9 enzymes will be used to demonstrate the efficiency of these simulation protocols.

Accelerated enzyme reaction free energy simulation methods applied to HNH-domain catalysis

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ACS Spring 2023

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