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Biophys J, July 2001, p. 170-183, Vol. 81, No. 1

Effects of Phospholipid Unsaturation on the Membrane/Water Interface: A Molecular Simulation Study

Krzysztof Murzyn,* Tomasz Róg,* Grzegorz Jezierski,* Yuji Takaoka,dagger and Marta Pasenkiewicz-Gierula*

 *Department of Biophysics, Institute of Molecular Biology, Jagiellonian University, Kraków 31-120, Poland;  dagger Department of Molecular Science, Research Center, Taisho Pharmaceutical Co. Ltd., Omiya, Saitama 330, Japan

Molecular dynamics (MD) simulations of fully hydrated bilayers in the liquid-crystalline state made of 1-palmitoyl-2-oleoyl-phosphatidylcholine (POPC) or 1-palmitoyl-2-elaidoyl-phosphatidylcholine (PEPC) were carried out to investigate the effect of the incorporation of a double bond in the phosphatidylcholine (PC) beta -chain (cis or trans) on the membrane/water interface. The bilayers reached thermal equilibrium after 3 and 1 ns of MD simulations, respectively, and productive runs were carried out for 3 ns for each bilayer. As reference systems, the 1,2-dimyristoyl-phosphatidylcholine (DMPC) bilayer (M. Pasenkiewicz-Gierula, Y. Takaoka, H. Miyagawa, K. Kitamura, and A. Kusumi, 1999, Biophys. J. 76:1228-1240) and DMPC-cholesterol (Chol) bilayer containing 22 mol % Chol (M. Pasenkiewicz-Gierula, T. Róg, K. Kitamura, A. and Kusumi, 2000, Biophys. J. 78:1376-1389) were used. The study shows that at the interface of POPC, PEPC, and DMPC-Chol bilayers, average numbers of PC-water and PC-PC interactions are similar and, respectively, greater and smaller than in the DMPC bilayer. The average area/PC in mono-unsaturated bilayers is ~4 Å2 larger than in the DMPC bilayer; nevertheless, a strong correlation was found between a single molecular area (SMA) of a PC and the number of interactions this PC makes; i.e., PCs (either saturated or unsaturated) with the same SMA form similar numbers of intermolecular links. The numbers and corresponding SMAs are distributed about averages pertinent to each bilayer. No significant difference between cis and trans bonds was found.

Biophys J, July 2001, p. 170-183, Vol. 81, No. 1
© 2001 by the Biophysical Society   0006-3495/01/07/170/14  $2.00


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