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Journal of Lipid Research, Vol. 45, 326-336, February 2004
Copyright © 2004 by American Society for Biochemistry and Molecular Biology
* Department of Biophysics, Faculty of Biotechnology, Jagiellonian University, Kraków, Poland
Department of Molecular Science, Research Center, Taisho Pharmaceutical Co., Ltd., Omiya, Saitama 330, Japan
Department of Biological Science, Graduate School of Science, Nagoya University, Nagoya, Japan
1 To whom correspondence should be addressed. e-mail: mpg{at}mol.uj.edu.pl
Molecular dynamics simulations of two monounsaturated phosphatidylcholine (PC) bilayers made of 1-palmitoyl-2-oleoyl-PC (POPC; cis-unsaturated) and 1-palmitoyl-2-elaidoyl-PC (PEPC; trans-unsaturated) were carried out to investigate the effect of a double bond in the PC ß-chain and its conformation on the bilayer core. Four nanosecond trajectories were used for analyses. A fully saturated 1,2-dimyristoyl-PC (DMPC) bilayer was used as a reference system. In agreement with experimental data, this study shows that properties of the PEPC bilayer are more similar to those of the DMPC than to the POPC bilayer. The differences between POPC and PEPC bilayers may be attributed to the different ranges of angles covered by the torsion angles ß10 and ß12 of the single bonds next to the double bond in the oleoyl (O) and elaidoyl (E) chains. Broader distributions of ß10 and ß12 in the E chain than in the O chain make the E chain more flexible. In effect, the packing of chains in the PEPC bilayer is similar to that in the DMPC bilayer, whereas that in the POPC bilayer is looser than that in the DMPC bilayer.
The effect of the cis-double bond on torsions at the beginning of the O chain (ß4 and ß5) is similar to that of cholesterol on these torsions in a myristoyl chain.
Abbreviations: DMPC, 1,2-dimyristoyl-phosphatidylcholine; E, elaidoyl; M, myristoyl; MD, molecular dynamics; O, oleoyl; PC, phosphatidylcholine; PEPC, 1-palmitoyl-2-elaidoyl-phosphatidylcholine; POPC, 1-palmitoyl-2-oleoyl-phosphatidylcholine; PSPC, 1-palmitoyl-2-stearoyl-phosphatidylcholine; RAF, reorientational autocorrelation function; RDF, radial distribution function; SA, surface area
Supplementary key words phosphatidylcholine • cis double bond • trans double bond • skew conformation • chain packing
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