Berlin 2024 – scientific programme

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BP: Fachverband Biologische Physik

BP 8: Poster Session Ia

BP 8.26: Poster

Monday, March 18, 2024, 18:00–20:30, Poster C

Properties of Long-Chain Lipid Enriched Regions in Biological Membranes: Insights from MD Simulations — •Annemarie Quas, Clara Rickhoff, and Andreas Heuer — Institut für Physikalische Chemie, Universität Münster, Corrensstraße 28/30, 48149 Münster

In the yeast plasma membrane, domains rich in long-chain sphingolipids are observed[1]. Our study employs molecular dynamics (MD) simulations to explore the influence of these lipids on membrane properties. We utilize both coarse-grained and all-atom models, employing a simplified lipid composition with varying concentrations of long-chain lipids in the outer leaflet. Initially, the sphingolipids are represented by long-chain phosphatidylinositols. The equilibration steps are performed with the coarse-grained model. Subsequently, back-mapping techniques are utilized to obtain the corresponding all-atom system. This enables extended simulation times and a comparison between all-atom and coarse-grained results. We assess the impact on diverse parameters such as order parameter, membrane thickness, and interdigitation to unravel the relationship between long-chain lipid concentrations and membrane properties. Our findings aim to enhance result interpretation and to provide approaches for new experiments.

[1] Aresta-Branco et al. , J. Biol. Chem. 2011, 7, 5043-5054

Keywords: molecular dynamics simulations; biological membranes