Parameterization of Monovalent Ions for the OPC3, OPC, TIP3P-FB, and TIP4P-FB Water Models.

ABSTRACT: Monovalent ions play significant roles in various biological and material systems. Recently, four new water models (OPC3, OPC, TIP3P-FB, and TIP4P-FB), with significantly improved descriptions of condensed phase water, have been developed. The pairwise interaction between the metal ion and water necessitates the development of ion parameters specifically for these water models. Herein, we parameterized the 12-6 and the 12-6-4 nonbonded models for 12 monovalent ions with the respective four new water models. These monovalent ions contain eight cations including alkali metal ions (Li⁺, Na⁺, K⁺, Rb⁺, Cs⁺), transition-metal ions (Cu⁺ and Ag⁺), and Tl⁺ from the boron family, along with four halide anions (F<

SUBMITTER: Sengupta A 

PROVIDER: S-EPMC8173365 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature