Building Water Models Compatible with Charge Scaling Molecular Dynamics

0584968 - ÚOCHB 2025 RIV US eng J - Článek v odborném periodiku
Chamorro, Victor Cruces - Jungwirth, Pavel - Martinez-Seara, Hector
Building Water Models Compatible with Charge Scaling Molecular Dynamics.
Journal of Physical Chemistry Letters. Roč. 15, č. 10 (2024), s. 2922-2928. ISSN 1948-7185
GRANT EU: European Commission(XE) 101095957 - Q-SCALING
Institucionální podpora: RVO:61388963
Klíčová slova: diffusion-coefficients * potential functions * temperature
Impakt faktor: 5.7, rok: 2022
Způsob publikování: Open access
https://doi.org/10.1021/acs.jpclett.4c00344

Charge scaling has proven to be an efficient way to account in a mean-field manner for electronic polarization by aqueous ions in force field molecular dynamics simulations. However, commonly used water models with dielectric constants over 50 are not consistent with this approach leading to “overscaling“, i.e., generally too weak ion-ion interactions. Here, we build water models fully compatible with charge scaling, i.e., having the correct low-frequency dielectric constant of about 45. To this end, we employ advanced optimization and machine learning schemes in order to explore the vast parameter space of four-site water models efficiently. As an a priori unwarranted positive result, we find a sizable range of force field parameters that satisfy the above dielectric constant constraint providing at the same time accuracy with respect to experimental data comparable with the best existing four-site water models such as TIP4P/2005, TIP4P-FB, or OPC. The present results thus open the way to the development of a consistent charge scaling force field for modeling ions in aqueous solutions.
Trvalý link: https://hdl.handle.net/11104/0352755