In the QM/MM modeling of enzyme reactions and photobiological processes, it is essential to account for long-range QM/MM electrostatic interactions.  In this presentation, we will introduce the QM/MM-AC model [Pan et al, J Chem Phys, 2021, 154, 024115], which captures the effect of outer MM charges by representing them as augmentary charges (AC) on inner MM atoms via charge projections.   It enables efficient QM/MM simulations with periodic boundary conditions or with a large cluster. The use of the QM/MM-AC model will be demonstrated in the context of machine-learning-accelerated enzyme reaction free energy simulations [Pan et al, J Chem Theory Comput, 2021, 2021, 17, 5745] as well as QM/MM free energy modeling of Kemp eliminase and Cas-9 reactions.

QM/MM-AC model for capturing long-range QM/MM electrostatic interactions

ACS Spring 2022

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