title: Bilayer Deformation, Pores, and Micellation Induced by Oxidized Lipids.
abstract: The influence of different oxidized lipids on lipid bilayers was investigated with 16 individual 1 μs 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 medium concentrations the pores were stable. At higher concentrations, however, the pores became unstable and micellation occurred. Data analysis shows that aldehyde lipids' propensity for pore formation is due to their shorter and highly mobile tail. The highly polar peroxide lipids are stabilized by strong hydrogen bonds with interfacial water.
authors.affiliation: Department of Physics, Faculty of Science, Kasetsart University , Bangkok, 10900, Thailand.
authors.forename: Phansiri
authors.initials: P
authors.lastname: Boonnoy
authors.affiliation: Department of Physics, Faculty of Science, Kasetsart University , Bangkok, 10900, Thailand.|Clarendon Laboratory, Department of Physics, University of Oxford , Oxford OX1 3PU, United Kingdom.
authors.forename: Viwan
authors.initials: V
authors.lastname: Jarerattanachat
authors.affiliation: Department of Mathematics and Computer Science & Institute for Complex Molecular Systems, Eindhoven University of Technology, MetaForum , 5600 MB Eindhoven, The Netherlands.
authors.forename: Mikko
authors.initials: M
authors.lastname: Karttunen
authors.affiliation: Department of Physics, Faculty of Science, Kasetsart University , Bangkok, 10900, Thailand.
authors.forename: Jirasak
authors.initials: J
authors.lastname: Wong-Ekkabut
mesh_terms: D008051:Lipid Bilayers; D008055:Lipids / Q000737:chemistry*; D008823:Micelles; D010084:Oxidation-Reduction
chemical_list: D008051:Lipid Bilayers; D008055:Lipids; D008823:Micelles
keywords: lipid bilayer; lipid peroxidation; micellation; molecular dynamics simulations; oxidized lipids; pore formation