Journal
JOURNAL OF PHYSICAL CHEMISTRY B
Volume 119, Issue 49, Pages 15263-15274Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcb.5b06604
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Funding
- MidPlus regional centre of excellence (EPSRC grant) [EP/K000128/1]
- High-End Computing Consortium for Biomolecular Simulation (HECBioSim, EPSRC grant) [EP/L000253/1]
- China Scholarship Council
- Engineering and Physical Sciences Research Council [EP/J010588/1, EP/M022609/1, EP/K000128/1, EP/L000253/1, EP/G050708/1, EP/K000233/1] Funding Source: researchfish
- EPSRC [EP/K000233/1, EP/G050708/1, EP/K000128/1, EP/L000253/1, EP/M022609/1] Funding Source: UKRI
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Biological bilayer membranes typically contain varying amounts of lamellar and nonlamellar lipids. Lamellar lipids, such as dioleoylphosphatidylcholine (DOPC), are defined by their tendency to form the lamellar phase, ubiquitous in biology. Non lamellar lipids, such as dioleoylphosphatidylethanolamine (DOPE), prefer instead to form nonlamellar phases, which are mostly nonbiological. However, nonlamellar lipids mix with lamellar lipids in biomembrane structures that remain overall lamellar. Importantly, changes in the lamellar vs nonlamellar lipid composition are believed to affect membrane function and modulate membrane proteins. In this work, we employ atomistic molecular dynamics simulations to quantify how a range of bilayer properties are altered by variations in the lamellar vs nonlamellar lipid composition. Specifically, we simulate five DOPC/DOPE bilayers at mixing ratios of 1/0, 3/1, 1/1, 1/3, and 0/1. We examine properties including lipid area and bilayer thickness, as well as the transmembrane profiles of electron density, lateral pressure, electric field, and dipole potential. While the bilayer structure is only marginally altered by lipid composition changes, dramatic effects are observed for the lateral pressure, electric field, and dipole potential profiles. Possible implications for membrane function are discussed.
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