ArticleBiophysical journal2012
Hydrophobic mismatch and lipid sorting near OmpA in mixed bilayers: atomistic and coarse-grained simulations.
Article in Biophysical journal, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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Who cites it
10 citing papers in PubMed.
- X-Ray Crystal and Cryo-Electron Microscopy Structure Analysis Unravels How the Unique Thylakoid Lipid Composition Is Utilized by CytochromeMembranes · 2025Article
- Role of the lipid bilayer in outer membrane protein folding in Gram-negative bacteria.The Journal of biological chemistry · 2020Review
- A lower affinity to cytosolic proteins reveals VDAC3 isoform-specific role in mitochondrial biology.The Journal of general physiology · 2020Article
- Emerging Diversity in Lipid-Protein Interactions.Chemical reviews · 2019Review
- Computational Modeling of Realistic Cell Membranes.Chemical reviews · 2019Review
- Characterization of Lipid-Protein Interactions and Lipid-Mediated Modulation of Membrane Protein Function through Molecular Simulation.Chemical reviews · 2019Review
- Lipid bilayer mediates ion-channel cooperativity in a model of hair-cell mechanotransduction.Proceedings of the National Academy of Sciences of the United States of America · 2017Article
- Gramicidin A Channel Formation Induces Local Lipid Redistribution I: Experiment and Simulation.Biophysical journal · 2017Article
- Gramicidin A Channel Formation Induces Local Lipid Redistribution II: A 3D Continuum Elastic Model.Biophysical journal · 2017Article
- Localization and Ordering of Lipids Around Aquaporin-0: Protein and Lipid Mobility Effects.Frontiers in physiology · 2017Article
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2 authors.
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Abstract
To understand the effects of lipid composition on membrane protein function in a mixture as complex as a biomembrane, one must know whether the lipid composition local to the protein differs from the mean lipid composition. In this study, we simulated the transmembrane domain of a β-barrel protein, OmpA, in mixtures of lipids of different tail lengths under conditions of negative hydrophobic mismatch, i.e., local bilayer thinning. We modeled the influence of OmpA on the local lipid composition both at a coarse-grained (CG) resolution using conventional molecular dynamics, and at an atomistic resolution within the semi-grand canonical ensemble using mutation moves to rapidly approach an equilibrium lateral distribution of lipids. Moderate enrichment of the shorter tail component (either DDPC in DDPC/DMPC mixtures or DMPC in DMPC/DSPC mixtures) extending 2-3 nm away from the protein surface was observed with both the atomistic and CG models. The similarity in trends suggests that the more computationally economical CG models capture the essential features of lipid sorting induced by hydrophobic mismatch.
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