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

Sengupta, A; Li, Z; Song, LF; Li, PF; Merz, KM

Merz, KM (corresponding author), Michigan State Univ, Dept Chem, E Lansing, MI 48824 USA.; Li, PF (corresponding author), Yale Univ, Dept Chem, 225 Prospect St, New Haven, CT 06511 USA.; Li, PF (corresponding author), Loyola Univ Chicago, Dept Chem & Biochem, Chicago, IL 60660 USA.; Merz, KM (corresponding author), Michigan State Univ, Dept Biochem & Mol Biol, E Lansing, MI 48824 USA.

JOURNAL OF CHEMICAL INFORMATION AND MODELING, 2021; 61 (2): 869

Abstract

Monovalent ions play significant roles in various biological and material systems. Recently, four new water models (OPC3, OPC, TIP3P-FB, and TIP4P-FB)......

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