ArticleThe journal of physical chemistry. B2010
A systematically coarse-grained solvent-free model for quantitative phospholipid bilayer simulations.
Article in The journal of physical chemistry. B, 2010. The graph could read no effect estimate from its abstract, so it casts no vote on the map. An erratum has been issued. Cited by 35 papers.
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Who cites it
35 citing papers in PubMed.
- Development of Transferable Coarse-Grained Lipid Models with Optimized Structural and Elastic Membrane Properties.Journal of chemical theory and computation · 2025Article
- Prodrug Approach as a Strategy to Enhance Drug Permeability.Pharmaceuticals (Basel, Switzerland) · 2025Review
- SMARTINI3 parametrization of multi-scale membrane models via unsupervised learning methods.Scientific reports · 2024Article
- Computational biology and artificial intelligence in mRNA vaccine design for cancer immunotherapy.Frontiers in cellular and infection microbiology · 2024Review
- Utilizing Machine Learning to Greatly Expand the Range and Accuracy of Bottom-Up Coarse-Grained Models through Virtual Particles.Journal of chemical theory and computation · 2023Article
- Recent Advances of Studies on Cell-Penetrating Peptides Based on Molecular Dynamics Simulations.Cells · 2022Review
- Antimicrobial Peptide Mechanism Studied by Scattering-Guided Molecular Dynamics Simulation.The journal of physical chemistry. B · 2022Article
- Structural behavior of amphiphilic polyion complexes interacting with saturated lipid membranes investigated by coarse-grained molecular dynamic simulations.RSC advances · 2020Article
- Quantitative Synaptic Biology: A Perspective on Techniques, Numbers and Expectations.International journal of molecular sciences · 2020Review
- 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
- Systematic Coarse-Grained Lipid Force Fields with Semiexplicit Solvation via Virtual Sites.Journal of chemical theory and computation · 2019Article
- Simulation Best Practices for Lipid Membranes [Article v1.0].Living journal of computational molecular science · 2019Article
- Article
- Protein Partitioning into Ordered Membrane Domains: Insights from Simulations.Biophysical journal · 2018Article
- Implicit-solvent dissipative particle dynamics force field based on a four-to-one coarse-grained mapping scheme.PloS one · 2018Article
- Adaptive resolution simulations of biomolecular systems.European biophysics journal : EBJ · 2017Review
- The mesoscopic membrane with proteins (MesM-P) model.The Journal of chemical physics · 2017Article
- Toward Hydrodynamics with Solvent Free Lipid Models: STRD Martini.Biophysical journal · 2016Article
- Model parameters for simulation of physiological lipids.Journal of computational chemistry · 2016Article
Corrections and comments
- Erratum issued
Authors and funding
2 authors.
Funding
Abstract
We present an implicit solvent coarse-grained (CG) model for quantitative simulations of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC) bilayers. The absence of explicit solvent enables membrane simulations on large length and time scales at moderate computational expense. Despite improved computational efficiency, the model preserves chemical specificity and quantitative accuracy. The bonded and nonbonded interactions together with the effective cohesion mimicking the hydrophobic effect were systematically tuned by matching structural and mechanical properties from experiments and all-atom bilayer simulations, such as saturated area per lipid, radial distribution functions, density and pressure profiles across the bilayer, P(2) order, etc. The CG lipid model is shown to self-assemble into a bilayer starting from a random dispersion. Its line tension and elastic properties, such as bending and stretching modulus, are semiquantitatively consistent with experiments. The effects of (i) reduced molecular friction and (ii) more efficient integration combine to an overall speed-up of 3-4 orders of magnitude compared to all-atom bilayer simulations. Our CG lipid model is especially useful for studies of large-scale phenomena in membranes that nevertheless require a fair description of chemical specificity, e.g., membrane patches interacting with movable and transformable membrane proteins and peptides.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.