ArticlePhysical chemistry chemical physics : PCCP2016
Simulation of lipid bilayer self-assembly using all-atom lipid force fields.
Article in Physical chemistry chemical physics : PCCP, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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Who cites it
23 citing papers in PubMed.
- Screening of Xeroprotectants for Efficient Mammalian Cell Structural Preservation in Dry Conditions.ACS omega · 2026Article
- Small molecule inhibition of voltage dependent anion channel 1 reroutes mitochondrial metabolite flux.Molecules and cells · 2026Article
- Quantifying Small-Molecule Association with Lipid Membranes: Methods, Models, and Limitations.Membranes · 2026Review
- A Systematic Benchmark Study of Free Energy Methods for Quantifying Light-Responsive Binding Affinities of Photoswitchable Antagonists of Beta-Adrenergic Receptors.Journal of medicinal chemistry · 2026Article
- Article
- Allosteric effects of the coupling cation in melibiose transporter MelB.bioRxiv : the preprint server for biology · 2025Article
- Development of Transferable Coarse-Grained Lipid Models with Optimized Structural and Elastic Membrane Properties.Journal of chemical theory and computation · 2025Article
- Atomistic modeling of lysophospholipids from the Campylobacter jejuni lipidome.Biophysical journal · 2025Article
- Graph-Based Analyses of Dynamic Water-Mediated Hydrogen-Bond Networks in Phosphatidylserine: Cholesterol Membranes.Biomolecules · 2023Article
- The effect of metalation on antimicrobial piscidins imbedded in normal and oxidized lipid bilayers.RSC chemical biology · 2023Article
- Alignment and photooxidation dynamics of a perylene diimide chromophore in lipid bilayers.Molecular systems design & engineering · 2023Article
- HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multiscale Simulations of Soft Matter.Journal of chemical theory and computation · 2023Article
- Coarse-Grained Molecular Dynamics of pH-Sensitive Lipids.International journal of molecular sciences · 2023Article
- Establishment and evaluation of glucose-modified nanocomposite liposomes for the treatment of cerebral malaria.Journal of nanobiotechnology · 2022Article
- Article
- How the Choice of Force-Field Affects the Stability and Self-Assembly Process of Supramolecular CTA Fibers.Journal of chemical theory and computation · 2022Article
- Molecular-dynamics-simulation-guided membrane engineering allows the increase of membrane fatty acid chain length in Saccharomyces cerevisiae.Scientific reports · 2021Article
- Investigating the Disordered and Membrane-Active Peptide A-Cage-C Using Conformational Ensembles.Molecules (Basel, Switzerland) · 2021Article
- Formation and Properties of a Self-Assembled Nanoparticle-Supported Lipid Bilayer Probed through Molecular Dynamics Simulations.Langmuir : the ACS journal of surfaces and colloids · 2020Article
- Computational Modeling of Realistic Cell Membranes.Chemical reviews · 2019Review
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7 authors.
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Abstract
In this manuscript we expand significantly on our earlier communication by investigating the bilayer self-assembly of eight different types of phospholipids in unbiased molecular dynamics (MD) simulations using three widely used all-atom lipid force fields. Irrespective of the underlying force field, the lipids are shown to spontaneously form stable lamellar bilayer structures within 1 microsecond, the majority of which display properties in satisfactory agreement with the experimental data. The lipids self-assemble via the same general mechanism, though at formation rates that differ both between lipid types, force fields and even repeats on the same lipid/force field combination. In addition to zwitterionic phosphatidylcholine (PC) and phosphatidylethanolamine (PE) lipids, anionic phosphatidylserine (PS) and phosphatidylglycerol (PG) lipids are represented. To our knowledge this is the first time bilayer self-assembly of phospholipids with negatively charged head groups is demonstrated in all-atom MD simulations.
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