Dresden 2026 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 14: Poster Session II

BP 14.20: Poster

Dienstag, 10. März 2026, 18:00–21:00, P2

Molecular Dynamics Simulations as a tool to investigate the impact of novel imidazole-based cholesterol analogs in lipid bilayers — •Clara Rickhoff and Andreas Heuer — Institut für Physikalische Chemie, Universität Münster, Münster, Germany

In biological membrane systems of eukaryotic cells, the cholesterol plays an important role, impacting for example the fluidity and structure of the membrane. To gain a deeper understanding of the behaviour of cholesterol a range of analogs were developed to add functionalities required for lab experiments such as fluorescence to the sterol. In order to investigate cholesterol via these tools, it is essential that the anaolgs show a similar behaviour to that of the wildtype molecule. In a previous study a similar behaviour was observed between a non-charged imidazole-based cholesterol analog (CHIM-N) and cholesterol itself [1].

The present study focuses on a novel group of imidazole-based cholesterol analogs with a more flexible linker between imidazolium and cholesterol and a fully retained cholesterol backbone. Via Molecular Dynamics (MD) Simulations it can be assessed how accurate these new analogs mimic cholesterol in terms of order parameter, tilt angle and position within the membrane. Furthermore, a comparison of the different new analogs as well as with the molecules already applied in cells can be made.

[1] M. Pierau et al, Langmuir 2025, 41 (17), 10991-11002

Keywords: Lipid Bilayers; MD Simulations; Cholesterol