Bridging the 12-6-4 Model and the Fluctuating Charge Model.

ABSTRACT: Metal ions play important roles in various biological systems. Molecular dynamics (MD) using classical force field has become a popular research tool to study biological systems at the atomic level. However, meaningful MD simulations require reliable models and parameters. Previously we showed that the 12-6 Lennard-Jones nonbonded model for ions could not reproduce the experimental hydration free energy (HFE) and ion-oxygen distance (IOD) values simultaneously when ion has a charge of +2 or higher. We discussed that this deficiency arises from the overlook of the ion-induced dipole interaction in the 12-6 model, and this term is proportional to 1/r ⁴ based on theory. Hence, we developed the 12-6-4 model and showed it could solve this deficiency in a physically meaningful

SUBMITTER: Li P 

PROVIDER: S-EPMC8339297 | biostudies-literature | 2021

REPOSITORIES: biostudies-literature