A Coarse-Grained SPICA Makeover for Solvated and Bare Sodium and Chloride Ions.

ABSTRACT: Aqueous ionic solutions are pivotal in various scientific domains due to their natural prevalence and vital roles in biological and chemical processes. Molecular dynamics has emerged as an effective methodology for studying the dynamic behavior of these systems. While all-atomistic models have made significant strides in accurately representing and simulating these ions, the challenge persists in achieving precise models for coarse-grained (CG) simulations. Our study introduces two optimized models for sodium and chloride ions within the nonpolarizable surface property fitting coarse-grained force field (SPICA-FF) framework. The two models represent solvated ions, such as the original FF model, and unsolvated or bare ions. The nonbonded Lennard-Jones interactions were reparameterized to fa

SUBMITTER: Prabhu J 

PROVIDER: S-EPMC11391577 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature