Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer.

ABSTRACT: Simulating water accurately has been a challenge due to the complexity of describing polarization and intermolecular charge transfer. Quantum mechanical (QM) electronic structures provide an accurate description of polarization in response to local environments, which is nevertheless too expensive for large water systems. In this study, we have developed a polarizable water model integrating Charge Model 5 atomic charges at the level of the second-order Mo̷ller-Plesset perturbation theory, predicted by an accurate and transferable charge neural network (ChargeNN) model. The spontaneous intermolecular charge transfer has been explicitly accounted for, enabling a precise treatment of hydrogen bonds and out-of-plane polarization. Our ChargeNN water model successfully reproduces various proper

SUBMITTER: Liang Q 

PROVIDER: S-EPMC11983713 | biostudies-literature | 2025 Apr

REPOSITORIES: biostudies-literature