ArticleJournal of chemical theory and computation2022
Accurate Simulations of Lipid Monolayers Require a Water Model with Correct Surface Tension.
Article in Journal of chemical theory and computation, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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16 citing papers in PubMed.
- From relaxation to buckling: A continuum elastic framework connecting surface instabilities of highly compressed lipid thin films.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Force Switching and Potential Shifting Lead to Significant Cutoff Dependence in Alchemical Free Energies.Journal of chemical theory and computation · 2025Article
- Synthesis of New Cationic Dicephalic Surfactants and Their Nonequivalent Adsorption at the Air/Solution Interface.Langmuir : the ACS journal of surfaces and colloids · 2025Article
- Comparative Assessment of Water Models in Protein-Glycan Interaction: Insights from Alchemical Free Energy Calculations and Molecular Dynamics Simulations.Journal of chemical information and modeling · 2024Article
- Advancements in Engineering Planar Model Cell Membranes: Current Techniques, Applications, and Future Perspectives.Nanomaterials (Basel, Switzerland) · 2024Review
- Interfacial Enrichment of Lauric Acid Assisted by Long-Chain Fatty Acids, Acidity and Salinity at Sea Spray Aerosol Surfaces.The journal of physical chemistry. A · 2024Article
- Ruptures of mixed lipid monolayers under tension and supercooling: implications for nanobubbles in plants.Nanoscale advances · 2024Article
- Evaluating Polarizable Biomembrane Simulations against Experiments.Journal of chemical theory and computation · 2024Article
- Building Water Models Compatible with Charge Scaling Molecular Dynamics.The journal of physical chemistry letters · 2024Article
- Probing the dynamic landscape of peptides in molecular assemblies by synergized NMR experiments and MD simulations.Communications chemistry · 2024Article
- Exposure to Aldehyde Cherry e-Liquid Flavoring and Its Vaping Byproduct Disrupt Pulmonary Surfactant Biophysical Function.Environmental science & technology · 2024Article
- Lessons Learned from Multiobjective Automatic Optimizations of Classical Three-Site Rigid Water Models Using Microscopic and Macroscopic Target Experimental Observables.Journal of chemical and engineering data · 2023Article
- Stealthy Player in Lipid Experiments? EDTA Binding to Phosphatidylcholine Membranes Probed by Simulations and Monolayer Experiments.The journal of physical chemistry. B · 2023Article
- AnSoft matter · 2023Article
- Surfactant Proteins SP-B and SP-C in Pulmonary Surfactant Monolayers: Physical Properties Controlled by Specific Protein-Lipid Interactions.Langmuir : the ACS journal of surfaces and colloids · 2023Article
- Modulation of Anionic Lipid Bilayers by Specific Interplay of Protons and Calcium Ions.Biomolecules · 2022Article
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3 authors.
Funding
No grant is acknowledged in the PubMed record.
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 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.
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