Research Topic

We study complex systems with the help of Molecular Dynamics and Monte Carlo simulations. This comprises biological systems (membranes with and without proteins [1-3], short DNA strands[4,5], protein-protein interaction), electrochemical systems (e.g. polymer electrolytes [6], ionic liquids[7]), soft matter systems (e.g. supercooled liquids[8] and Janus particles [9] ) and molecules on surfaces [10]. In many projects we explore the microscopic information to unravel the mechanisms, giving rise to thermodynamic and dynamic observations which may then be compared with the experiment.

Selected Publications

• Alavizargar, A., Gass, M., Krahn, M.P., and Heuer, A. (2024). Elucidating the Membrane Binding Process of a Disordered Protein: Dynamic Interplay of Anionic Lipids and the Polybasic Region. ACS Phys. Chem Au, 4, 2, 167–179.  doi.org/10.1021/acsphyschemau.3c00051.
• Saha, T., Heuer, A., and Galic, M.(2023). Systematic Analysis of Curvature-Dependent Lipid Dynamics in a Stochastic 3D Membrane Model. J. Soft Matter, 19, 1330–1341. doi.org/10.1039/D2SM01260J.
• Keller, F., Alavizargar, A., Wedlich-Söldner, R., and Heuer, A. (2023). The impact of bilayer composition on the dimerization properties of the Slg1 stress sensor TMD from a multiscale analysis.Phys. Chem. Chem. Phys., 25, 1299–1309. doi.org/10.1039/d2cp03497b.
• Alavizargar, A., Elting, A., Wedlich-Söldner, R., and Heuer, A. (2022). Lipid-mediated Association of the Slg1 Transmembrane Domains in Yeast Plasma Membranes. J. Phys. Chem. B.,126, 3240–3256. doi.org/10.1021/acs.jpcb.2c00192.
• Alavizargar, A., Keller, F., Wedlich-Söldner, R., and Heuer, A. (2021). Effect of Cholesterol Versus Ergosterol on DPPC Bilayer Properties: Insights from Atomistic Simulations. J. Phys. Chem. B.,125, 7679-7690. doi.org/10.1021/acs.jpcb.1c03528.