Peroxidised phospholipid bilayers: insight from coarse-grained molecular dynamics simulations - Archive ouverte HAL
Article Dans Une Revue Soft Matter Année : 2016

Peroxidised phospholipid bilayers: insight from coarse-grained molecular dynamics simulations

Résumé

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.
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Dates et versions

hal-03529878 , version 1 (17-01-2022)

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Yachong Guo, Vladimir Baulin, Fabrice Thalmann. Peroxidised phospholipid bilayers: insight from coarse-grained molecular dynamics simulations. Soft Matter, 2016, 12 (1), pp.263-271. ⟨10.1039/C5SM01350J⟩. ⟨hal-03529878⟩
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