Martini glycolipid force field released
C.A. Lopez, Z. Sovova, F.J. van Eerden, A.H. de Vries, S.J. Marrink.
Martini force field parameters for glycolipids.
JCTC, 9:1694–1708, 2013. DOI:10.1021/ct3009655
We present an extension of the Martini coarse-grained force field to glycolipids. The glycolipids considered here are the glycoglycerolipids monogalactosyldiacylglycerol, sulfoquinovosyldiacyglycerol, digalactosyldiacyl- glycerol, and phosphatidylinositol, as well as the glycosphingolipids galactosylceramide and monosialotetrahex- osylganglioside. The parametrization follows the same philosophy as was used previously for lipids, proteins and carbohydrates focusing on the reproduction of partitioning free energies of small compounds between polar and non polar solvents. Bonded parameters are optimized by comparison to lipid conformations sampled with an atomistic force field, in particular with respect to the representation of the most populated states around the glycosidic linkage. Simulations of coarse-grained glycolipid model membranes show good agreement with atomistic simulations as well as experimental data available, especially concerning structural properties such as electron densities, area per lipid and membrane thickness. Our coarse-grained model opens the way to large scale simulations of biological processes in which glycolipids are important, including recognition, sorting and clustering of both external and membrane bound proteins.
Last modified: | 19 March 2019 11.46 a.m. |
More news
-
04 July 2025
University of Groningen awards different prizes during Ceremony of Merits
The UG awarded different prizes to excellent researchers and students during the Ceremony of Merits on 4 July 2025.
-
02 July 2025
Relinde Weil reappointed as a member of the Supervisory Board UG
The Minister of Education has reappointed Relinde Weil for a second term as a member of the Supervisory Board of the University of Groningen.