Molecular dynamics simulations, using the collision dynamics method, were carried out for hydrated bilayers of 1-stearoyl-2-oleoyl-sn-glycero-3-phosphatidylcholine $(18:0/18:1\mathrm{}\omega 9cis$ PC, SOPC) and 1-stearoyl-2-docosahexaenoyl-sn-glycero-3-phosphatidylcholine $(18:0/22:6\mathrm{}\omega 3cis$ PC, SDPC). The simulation cells of the two bilayers consisted of 96 SOPC (or SDPC) molecules and 2304 water molecules: 48 lipid molecules per layer and 24 ${\mathrm{H}}_2\mathrm{O}$ molecules per lipid. The water was modeled by explicit TIP3P water molecules. The $\mathrm{C}—\mathrm{H}$ bond-order-parameter $-S_{\mathrm{CH}}$ profiles of the hydrocarbon tails, the bond orientation distribution functions and the root-mean-square values of the positional fluctuations of the lipid chain carbons were calculated. Simulation results are compared to the available experimental data and to other computer investigations of these lipid molecules. Several results of molecular-level self-consistent field calculations of these bilayers are also presented. Both theoretical methods reveal the same main characteristic features of the order-parameter profiles for the given bilayers. Some aspects of the physical properties of unsaturated lipids and their biological significance are discussed.

• Received 29 December 2001

DOI:https://doi.org/10.1103/PhysRevE.67.011909