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

0556419 - ÚOCHB 2023 RIV US eng J - Článek v odborném periodiku
Tempra, Carmelo - Ollila, O. H. S. - Javanainen, Matti
Accurate Simulations of Lipid Monolayers Require a Water Model with Correct Surface Tension.
Journal of Chemical Theory and Computation. Roč. 18, č. 3 (2022), s. 1862-1869. ISSN 1549-9618. E-ISSN 1549-9626
Institucionální podpora: RVO:61388963
Klíčová slova: molecular dynamics simulations * linear constraint solver * polarizable force field
Obor OECD: Physical chemistry
Impakt faktor: 5.5, rok: 2022
Způsob publikování: Open access
https://doi.org/10.1021/acs.jctc.1c00951

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 elucidate the importance of these contributions in monolayer simulations. Our results suggest that a water model with correct surface tension is necessary to reproduce experimental surface pressure-area isotherms and monolayer phase behavior. The latter includes the liquid expanded and liquid condensed phases, their coexistence, and the opening of pores at the correct area per lipid upon expansion. Despite these improvements of the C36/LJ-PME with certain water models, the standard cutoff-based CHARMM36 lipid model with the 4-point OPC water model still provides the best agreement with experiments. Our results emphasize the importance of using high-quality water models in applications and parameter development in molecular dynamics simulations of biomolecules.
Trvalý link: http://hdl.handle.net/11104/0330640