LANGEVIN DYNAMICS STUDIES OF UNSATURATED PHOSPHOLIPIDS IN A MEMBRANE ENVIRONMENT

Computer simulations of three unsaturated phospholipids in a membrane environment have been carried out using Langevin dynamics and a mean-field based on the Marcelja model. The applicability of the mean-field to model unsaturated lipids was judged by comparison to available experimental NMR data. The results show that the mean-field methodology and the parameters developed for saturated lipids are applicable in simulations of unsaturated molecules, indicating that these simulations have good predictive capabilities. Single molecule simulations, each 100 ns in length, of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), 1-palmitoyl-2-elaidoyl-sn-glycero-3-phosphocholine (PEPC), and 1-palmitoyl-2-isolinoleoyl-sn-glycero-3-phosphocholine (PiLPC) reveal similarities between PEPC and DPPC. The presence of the trans double bond in PEPC has a minimum impact on the structural and dynamic properties of the molecule, which is probably the reason that isolated trans double bonds are rare in biological lipids. POPC exhibits different behavior, especially in the calculated average interchain distances, because of the cis double bond. The position of the two double bonds in PiLPC imparts special properties to the molecule.