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

 

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Vladimir Baulin

Universitat Rovira i Virgili (URV), Tarragona, Spain

Coordinator of SNAL network. Expertise is computer simulations and theory of soft matter systems. Research is focused on the topics in the theory of Soft matter, polymer physics. more...

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