Accurate Simulations of Lipid Monolayers Require a Water Model with Correct Surface Tension.

ABSTRACT: Lipid monolayers provide our lungs and eyes their functionality and serve as proxy systems in biomembrane research. Therefore, lipid monolayers have been studied intensively including using molecular dynamics simulations, which are able to probe their lateral structure and interactions with, e.g., pharmaceuticals or nanoparticles. However, such simulations have struggled in describing the forces at the air-water interface. Particularly, the surface tension of water and long-range van der Waals interactions have been considered critical, but their importance in monolayer simulations has been evaluated only separately. Here, we combine the recent C36/LJ-PME lipid force field that includes long-range van der Waals forces with water models that reproduce experimental surface tensions to elucid

SUBMITTER: Tempra C 

PROVIDER: S-EPMC8908734 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature