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Issue 15, 2016
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Simulation of lipid bilayer self-assembly using all-atom lipid force fields

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Abstract

In this manuscript we expand significantly on our earlier communication by investigating the bilayer self-assembly of eight different types of phospholipids in unbiased molecular dynamics (MD) simulations using three widely used all-atom lipid force fields. Irrespective of the underlying force field, the lipids are shown to spontaneously form stable lamellar bilayer structures within 1 microsecond, the majority of which display properties in satisfactory agreement with the experimental data. The lipids self-assemble via the same general mechanism, though at formation rates that differ both between lipid types, force fields and even repeats on the same lipid/force field combination. In addition to zwitterionic phosphatidylcholine (PC) and phosphatidylethanolamine (PE) lipids, anionic phosphatidylserine (PS) and phosphatidylglycerol (PG) lipids are represented. To our knowledge this is the first time bilayer self-assembly of phospholipids with negatively charged head groups is demonstrated in all-atom MD simulations.

Graphical abstract: Simulation of lipid bilayer self-assembly using all-atom lipid force fields

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Supplementary files

Article information


Submitted
30 Nov 2015
Accepted
01 Mar 2016
First published
01 Mar 2016

Phys. Chem. Chem. Phys., 2016,18, 10573-10584
Article type
Paper
Author version available

Simulation of lipid bilayer self-assembly using all-atom lipid force fields

Å. A. Skjevik, B. D. Madej, C. J. Dickson, C. Lin, K. Teigen, R. C. Walker and I. R. Gould, Phys. Chem. Chem. Phys., 2016, 18, 10573
DOI: 10.1039/C5CP07379K

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