ArticleThe journal of physical chemistry. B2009
Systematic coarse-graining of a multicomponent lipid bilayer.
Article in The journal of physical chemistry. B, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 32 papers.
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Who cites it
32 citing papers in PubMed.
- Predicting Toxicity of Insect Venom-Derived Antimicrobial Peptides Using MD Simulations: A Comparative Study of Multi-Component and Realistic Mammalian Membrane Models.The Journal of membrane biology · 2025Article
- Development of Coarse-Grained Lipid Force Fields Based on a Graph Neural Network.Journal of chemical theory and computation · 2025Article
- Computational Methods for Modeling Lipid-Mediated Active Pharmaceutical Ingredient Delivery.Molecular pharmaceutics · 2025Review
- Enhancing the Assembly Properties of Bottom-Up Coarse-Grained Phospholipids.Journal of chemical theory and computation · 2024Article
- OpenMSCG: A Software Tool for Bottom-Up Coarse-Graining.The journal of physical chemistry. B · 2023Article
- 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
- Bottom-up Coarse-Graining: Principles and Perspectives.Journal of chemical theory and computation · 2022Review
- A new one-site coarse-grained model for water: Bottom-up many-body projected water (BUMPer). I. General theory and model.The Journal of chemical physics · 2021Article
- Computational and Experimental Approaches to Investigate Lipid Nanoparticles as Drug and Gene Delivery Systems.Current topics in medicinal chemistry · 2021Review
- Article
- 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
- Article
- Implicit-solvent dissipative particle dynamics force field based on a four-to-one coarse-grained mapping scheme.PloS one · 2018Article
- Article
- Effects of Coarse Graining and Saturation of Hydrocarbon Chains on Structure and Dynamics of Simulated Lipid Molecules.Scientific reports · 2017Article
- Multiscale simulations of protein-facilitated membrane remodeling.Journal of structural biology · 2016Review
- Model parameters for simulation of physiological lipids.Journal of computational chemistry · 2016Article
- Phase separation behavior of mixed lipid systems at neutral and low pH: coarse-grained simulations with DMD/LIME.Langmuir : the ACS journal of surfaces and colloids · 2015Article
- COFFDROP: A Coarse-Grained Nonbonded Force Field for Proteins Derived from All-Atom Explicit-Solvent Molecular Dynamics Simulations of Amino Acids.Journal of chemical theory and computation · 2014Article
Corrections and comments
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Authors and funding
2 authors.
Funding
Abstract
A solvent-free coarse-grained model for a 1:1 mixed dioleoylphosphatidylcholine (DOPC) and a dioleoylphospatidylethanolamine (DOPE) bilayer is developed using the multiscale coarse-graining (MS-CG) approach. B-spline basis functions are implemented instead of the original cubic spline basis functions in the MS-CG method. The new B-spline basis functions are able to dramatically reduce memory requirements and increase computational efficiency of the MS-CG calculation. Various structural properties from the CG simulations are compared with their corresponding all-atom counterpart in order to validate the CG model. The resulting CG structural properties agree well with atomistic results, which shows that the MS-CG force field can reasonably approximate the many-body potential of mean force in the coarse-grained coordinates. Fast lipid lateral diffusion in the CG simulations, as a result of smoother free energy landscape, makes the study of phase behavior of the binary mixture possible. Small clusters of distinct lipid composition are identified by analyzing the DOPC/DOPE lipid lateral distribution, indicating a nonuniform distribution for the mixed bilayer. The results of lipid phase behavior are compared to experimental results, and connections between the experimental and simulation conclusions are discussed.
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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.