ArticleThe journal of physical chemistry. B2010
Zwitterionic lipid assemblies: molecular dynamics studies of monolayers, bilayers, and vesicles using a new coarse grain force field.
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. Cited by 63 papers.
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Who cites it
63 citing papers in PubMed, 271 citations in OpenAlex.
- Integral Equation Theory for Coarse-Grained Modeling of Protein Hydration.Biomolecules · 2026Article
- pH-Sensitive Amino Lipid-Driven Pore Formation Enables Endosomal Escape of Lipid Nanoparticles.Nature communications · 2026Article
- Molecular Modeling of Surfactant Interaction on Phospholipid Bilayers Mimicking Corneal Epithelium.Journal of chemical theory and computation · 2026Article
- Asymmetry and heterogeneity in the plasma membrane.Biophysical journal · 2026Article
- Development of Transferable Coarse-Grained Lipid Models with Optimized Structural and Elastic Membrane Properties.Journal of chemical theory and computation · 2025Article
- Dietary control of peripheral adipose storage capacity through membrane lipid remodelling.Nature metabolism · 2025Article
- Understanding the molecular insights of marketed liposomal drugs using molecular dynamics simulations of reduced scale coarse-grained models.npj drug discovery · 2025Article
- Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery.Molecular pharmaceutics · 2025Review
- Single-Site Local-Density Potentials for the Mesoscopic Representation of Water Based on the SAFT-VR Mie Equation of State.The journal of physical chemistry. B · 2025Article
- A Coarse-Grained SPICA Makeover for Solvated and Bare Sodium and Chloride Ions.Journal of chemical theory and computation · 2024Article
- Understanding the effects of ethanol on the liposome bilayer structure using microfluidic-based time-resolved small-angle X-ray scattering and molecular dynamics simulations.Nanoscale advances · 2024Article
- HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multiscale Simulations of Soft Matter.Journal of chemical theory and computation · 2023Article
- AnSoft matter · 2023Article
- Development of a coarse-grained model for surface-functionalized gold nanoparticles: towards an accurate description of their aggregation behavior.Soft matter · 2023Article
- Application of molecular dynamics simulation in self-assembled cancer nanomedicine.Biomaterials research · 2023Review
- Article
- Triglyceride lipolysis triggers liquid crystalline phases in lipid droplets and alters the LD proteome.The Journal of cell biology · 2022Article
- Using molecular simulation to understand the skin barrier.Progress in lipid research · 2022Review
- Modeling Polyzwitterion-Based Drug Delivery Platforms: A Perspective of the Current State-of-the-Art and Beyond.ACS engineering Au · 2022Review
- Vesicle-based artificial cells: materials, construction methods and applications.Materials horizons · 2022Review
3 more citing papers are in PubMed but not listed here.
Corrections and comments
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Authors and funding
3 authors at 2 institutions in 2 countries.
Funding
Abstract
A new coarse-grained (CG) intermolecular force field is presented for a series of zwitterionic lipids. The model is an extension of our previous work on nonionic surfactants and is designed to reproduce experimental surface/interfacial properties as well as distribution functions from all-atom molecular dynamics (MD) simulations. Using simple functional forms, the force field parameters are optimized for multiple lipid molecules, simultaneously. The resulting CG lipid bilayers have reasonable molecular areas, chain order parameters, and elastic properties. The computed surface pressure vs area (pi-A) curve for a dipalmitoyl phosphatidylcholine (DPPC) monolayer demonstrates a significant improvement over the previous CG models. The DPPC monolayer has a longer persistence length than a polyethyleneglycol (PEG) lipid monolayer, exhibiting a long-lived curved monolayer surface under negative tension. The bud ejected from an oversaturated DPPC monolayer has a large bicelle-like structure, which is different from the micellar bud formed from an oversaturated PEG lipid monolayer. We have successfully observed vesicle formation during CG-MD simulations, starting from an aggregate of dimyristoyl phosphatidylcholine (DMPC) molecules. Depending on the aggregate size, the lipid assembly spontaneously transforms into a closed vesicle or a bicelle. None of the various intermediate structures between these extremes seem to be stable. An attempt to observe fusion of two vesicles through the application of an external adhesion force was not successful. The present CG force field also supports stable multilamellar DMPC vesicles.
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Registered trials
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.