title: Peroxidised phospholipid bilayers: insight from coarse-grained molecular dynamics simulations.
abstract: An original coarse-grained model for peroxidised phospholipids is presented, based on the MARTINI lipid force field. This model results from a combination of thermodynamic modelling and structural information on the area per lipid, which have been made available recently. The resulting coarse-grained lipid molecules form stable bilayers, and a set of elastic coefficients (compressibility and bending moduli) is obtained. We compare the compressibility coefficient to the experimental values [Weber et al., Soft Matter, 2014, 10, 4241]. Predictions for the mechanical properties, membrane thickness and lateral distribution of hydroperoxide groups in the phospholipid bilayer are presented.
authors.affiliation: Departament d'Enginyeria Quimica, Universitat Rovira i Virgili 26 Av. dels Paisos Catalans, 43007 Tarragona, Spain.
authors.forename: Yachong
authors.initials: Y
authors.lastname: Guo
authors.affiliation: Departament d'Enginyeria Quimica, Universitat Rovira i Virgili 26 Av. dels Paisos Catalans, 43007 Tarragona, Spain.
authors.forename: Vladimir A
authors.initials: VA
authors.lastname: Baulin
authors.affiliation: Institut Charles Sadron, CNRS and University of Strasbourg, 23 rue du Loess, F-67034 Strasbourg, France. thalmann@ics.u-strasbg.fr.
authors.forename: Fabrice
authors.initials: F
authors.lastname: Thalmann
mesh_terms: D004548:Elasticity; D008051:Lipid Bilayers / Q000737:chemistry*; D015227:Lipid Peroxidation; D056004:Molecular Dynamics Simulation; D010743:Phospholipids / Q000737:chemistry*
chemical_list: D008051:Lipid Bilayers; D010743:Phospholipids