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Peroxidised phospholipid bilayers: insight from Coarse-Grained Molecular Dynamics simulations

Soft Matter, 12, 263-271 (2016)

Yachong Guo, Vladimir Baulin and Fabrice Thalmann

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 mechanical properties, membrane thickness and lateral distribution of hydroperoxide groups in the phospholipid bilayer are presented.

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DOI: 10.1039/C5SM01350J


soft matter

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