Determining explicit ion-lipid cross-terms for MD simulation using high-dimensional parameter search

Abstract

Molecular dynamics simulations depend on carefully developed force-fields to give results that reproduce experimental data. Force-fields for lipids and ions are typically constructed separately to work in water. Mutual interactions between lipids and ions are estimated using approximate mixing rules for their Lennard-Jones (LJ) components. Herein, we assess the use of the Lorentz-Berthelot (LB) mixing rules, which are typically used for computing the LJ components of ion-ligand interactions, including ion-lipid interactions.