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Papers In Press, published online ahead of print November 1, 2003
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Department of Biophysics, Jagiellonian University, Krakow, Krakow 30-387
Corresponding Author: mpg{at}mol.uj.edu.pl
Molecular dynamics simulations of two mono-unsaturated 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 â-chain and its conformation on the bilayer core. 4-ns trajectories were used for analyses. A fully saturated 1,2-dimyristoyl-PC (DMPC) bilayer was employed as a reference system. In agreement with experimental data, the study shows that properties of the PEPC bilayer are more similar to those of the DMPC than the POPC bilayer. The differences between POPC and PEPC bilayers may be attributed to different ranges of angles covered by the torsion angles â10 and â12 of the single bonds next to the double bond in the oleoyl (O) and ealidoyl (E) chains. Broader distributions of â10 and â12 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, whereas in the POPC bilayer is looser than that in the DMPC bilayer. The effect of the cis-double bond on torsions in the beginning of the O chain (â4 and â5) is similar to that of cholesterol on these torsions in a myristoyl chain.
Revised on October 24, 2003
Accepted on October 24, 2003
Effects of phospholipid unsaturation on the bilayer nonpolar region: A molecular simulation study
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