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@article{Skjevik:2016:10.1039/c5cp07379k,
author = {Skjevik, AA and Madej, BD and Dickson, CJ and Lin, C and Teigen, K and Walker, RC and Gould, IR},
doi = {10.1039/c5cp07379k},
journal = {Physical Chemistry Chemical Physics},
pages = {10573--10584},
title = {Simulation of lipid bilayer self-assembly using all-atom lipid force fields},
url = {http://dx.doi.org/10.1039/c5cp07379k},
volume = {18},
year = {2016}
}

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TY  - JOUR
AB  - 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.
AU  - Skjevik,AA
AU  - Madej,BD
AU  - Dickson,CJ
AU  - Lin,C
AU  - Teigen,K
AU  - Walker,RC
AU  - Gould,IR
DO  - 10.1039/c5cp07379k
EP  - 10584
PY  - 2016///
SN  - 1463-9084
SP  - 10573
TI  - Simulation of lipid bilayer self-assembly using all-atom lipid force fields
T2  - Physical Chemistry Chemical Physics
UR  - http://dx.doi.org/10.1039/c5cp07379k
VL  - 18
ER  -

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