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Issue 1, 2016
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Peroxidised phospholipid bilayers: insight from coarse-grained molecular dynamics simulations

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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.

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

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Publication details

The article was received on 01 Jun 2015, accepted on 01 Oct 2015 and first published on 01 Oct 2015


Article type: Paper
DOI: 10.1039/C5SM01350J
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Citation: Soft Matter, 2016,12, 263-271
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    Peroxidised phospholipid bilayers: insight from coarse-grained molecular dynamics simulations

    Y. Guo, V. A. Baulin and F. Thalmann, Soft Matter, 2016, 12, 263
    DOI: 10.1039/C5SM01350J

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