ArticleJournal of chemical theory and computation2015
How Tolerant are Membrane Simulations with Mismatch in Area per Lipid between Leaflets?
Article in Journal of chemical theory and computation, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 40 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
40 citing papers in PubMed.
- A unified model of transient poration induced by antimicrobial peptides.Proceedings of the National Academy of Sciences of the United States of America · 2025Article
- Impact of lipid asymmetry on membrane biophysical properties: Insights from molecular dynamics simulations.Quantitative biology (Beijing, China) · 2025Article
- Methyl-β-cyclodextrin asymmetrically extracts phospholipid from bilayers, granting tunable control over differential stress in lipid vesicles.Soft matter · 2024Article
- Spontaneous curvature generation by peptides in asymmetric bilayers.Journal of computational chemistry · 2024Article
- Seeing the Membrane from Both Sides Now: Lipid Asymmetry and Its Strange Consequences.Cold Spring Harbor perspectives in biology · 2023Review
- Efficient Simulations of Solvent Asymmetry Across Lipid Membranes Using Flat-Bottom Restraints.Journal of chemical theory and computation · 2023Article
- Building Asymmetric Lipid Bilayers for Molecular Dynamics Simulations: What Methods Exist and How to Choose One?Membranes · 2023Review
- Simulated dynamic cholesterol redistribution favors membrane fusion pore constriction.Biophysical journal · 2023Article
- Development of a charged model of the SARS-CoV-2 viral surface.Biochimica et biophysica acta. Biomembranes · 2023Article
- Effect of Local Stress on Accurate Modeling of Bacterial Outer Membranes Using All-Atom Molecular Dynamics.Journal of chemical theory and computation · 2023Article
- Can membrane composition traffic toxins? Mycolactone and preferential membrane interactions.Biophysical journal · 2022Article
- Cholesterol's balancing act: Defying the status quo.Biophysical journal · 2022Article
- Curvature-based sorting of eight lipid types in asymmetric buckled plasma membrane models.Biophysical journal · 2022Article
- Developing initial conditions for simulations of asymmetric membranes: a practical recommendation.Biophysical journal · 2021Article
- Article
- Location and Conformational Ensemble of Menaquinone and Menaquinol, and Protein-Lipid Modulations in Archaeal Membranes.The journal of physical chemistry. B · 2021Article
- Curvature Energetics Determined by Alchemical Simulation on Four Topologically Distinct Lipid Phases.The journal of physical chemistry. B · 2021Article
- Investigating the lipid fingerprint of SLC6 neurotransmitter transporters: a comparison of dDAT, hDAT, hSERT, and GlyT2.BBA advances · 2021Article
- Outer Membranes of Polymyxin-ResistantACS infectious diseases · 2020Article
- Role of the lipid bilayer in outer membrane protein folding in Gram-negative bacteria.The Journal of biological chemistry · 2020Review
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors.
Funding
Abstract
Difficulties in estimating the correct number of lipids in each leaflet of complex bilayer membrane simulation systems make it inevitable to introduce a mismatch in lipid packing (i.e., area per lipid) and thus alter the lateral pressure of each leaflet. To investigate potential impacts of such mismatch on simulation results, we performed molecular dynamics simulations of saturated and monounsaturated lipid bilayers with and without gramicidin A or WALP23 at various mismatches by adjusting the number of lipids in the lower leaflet from no mismatch to a 25% reduction compared to that in the upper leaflet. All simulations were stable under the constant pressure barostat, but the mismatch induces asymmetric lipid packing between the leaflets, so that the upper leaflet becomes more ordered, and the lower leaflet becomes less ordered. The mismatch impacts on various bilayer properties are mild up to 5-10% mismatch, and bilayers with fully saturated chains appear to be more prone to these impacts than those with unsaturated tails. The nonvanishing leaflet surface tensions and the free energy derivatives with respect to the bilayer curvature indicate that the bilayer would be energetically unstable in the presence of mismatch. We propose a quantitative criterion for allowable mismatch based on the energetics derived from a continuum elastic model, which grows as a square root of the number of the lipids in the system. On the basis of this criterion, we infer that the area per lipid mismatch up to 5% would be tolerable in various membrane simulations of reasonable all-atom system sizes (40-160 lipids per leaflet).
Indexed as
Identifiers
What OpenQuestion holds
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.