Charge Scaling Force Field for Biologically Relevant Ions Utilizing a Global Optimization Method.

ABSTRACT: Charge scaling, also denoted as the electronic continuum correction, has proven to be an efficient method for effectively including electronic polarization in force field molecular dynamics simulations without additional computational costs. However, scaling charges in existing force fields, fitted at least in part to experimental data, lead to inconsistencies, such as overscaling. We have, therefore, recently developed a four-site water model consistent with charge scaling, i.e., possessing the correct low-frequency dielectric constant of 45. Here, we build on top of this water model to develop charge-scaled models of biologically relevant Li⁺, Na⁺, K⁺, Ca²⁺, and Mg²⁺ cations as well as Cl^-, Br^-, and I^-

SUBMITTER: Fan S 

PROVIDER: S-EPMC12461915 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature