Learning the Quantum Centroid Force Correction in Molecular Systems: A Localized Approach.

ABSTRACT: Molecular mechanics (MM) is a powerful tool to study the properties of molecular systems in the fields of biology and materials science. With the development of ab initio force field and the application of ab initio potential energy surface, the nuclear quantum effect (NQE) is becoming increasingly important for the robustness of the simulation. However, the state-of-the-art path-integral molecular dynamics simulation, which incorporates NQE in MM, is still too expensive to conduct for most biological and material systems. In this work, we analyze the locality of NQE, using both analytical and numerical approaches, and conclude that NQE is an extremely localized phenomenon in nonreactive molecular systems. Therefore, we can use localized machine learning (ML) models to predict quantum forc

SUBMITTER: Wu C 

PROVIDER: S-EPMC9161153 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature