Bilayer Deformation, Pores, and Micellation Induced by Oxidized Lipids

The influence of different oxidized lipids on lipid bilayers was investigated with 16 individual 1 mu s atomistic molecular dynamics (MD) simulations. Binary mixtures of lipid bilayers of 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphatidylcholine (PLPC) and its peroxide and aldehyde products were performed at different concentrations. In addition, an asymmetrical short chain lipid, 1-palmitoyl-2-decanoyl-sn-glycero-3-phosphatidylcholine (PDPC), was used to compare the effects of polar/apolar groups in the lipid tail on lipid bilayer. Although water defects occurred with both aldehyde and peroxide lipids, full pore formation was observed only for aldehyde lipids. At concentrations, however, the pores became propensity for pore formation is due to their strong hydrogen bonds with interfacial water. medium concentrations the pores were stable. At higher unstable and micellation occurred. Data analysis shows that aldehyde lipids' shorter and highly mobile tail. The highly polar peroxide lipids are stabilized by strong hydrogen bonds with interfacial water.