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Effects of Lipid Composition on Bilayer Membranes Quantified by All-Atom Molecular Dynamics

Ding, Wei; Palaiokostas, Michail; Wang, Wen; Orsi, Mario

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Authors

Wei Ding

Michail Palaiokostas

Wen Wang

Mario Orsi Mario.Orsi@uwe.ac.uk
Senior Lecturer in Maths Supporting Science



Abstract

© 2015 American Chemical Society. 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. Nonlamellar 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.

Citation

Ding, W., Palaiokostas, M., Wang, W., & Orsi, M. (2015). Effects of Lipid Composition on Bilayer Membranes Quantified by All-Atom Molecular Dynamics. Journal of Physical Chemistry B, 119(49), 15263-15274. https://doi.org/10.1021/acs.jpcb.5b06604

Journal Article Type Article
Acceptance Date Nov 11, 2015
Publication Date Dec 10, 2015
Deposit Date Sep 26, 2016
Publicly Available Date Mar 29, 2024
Journal Journal of Physical Chemistry B
Print ISSN 1520-6106
Electronic ISSN 1520-5207
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 119
Issue 49
Pages 15263-15274
DOI https://doi.org/10.1021/acs.jpcb.5b06604
Keywords lipid, composition, bilayer, membrane, all-atom, molecular, dynamics
Public URL https://uwe-repository.worktribe.com/output/841706
Publisher URL http://dx.doi.org/10.1021/acs.jpcb.5b06604

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