Nadine Schwierz: Statistical Physics and Computer Simulations.

Nadine Schwierz: Statistical Physics and Computer Simulations.

Our research addresses the theoretical description of biological soft matter systems using methods of statistical physics and computer simulations. Special emphasis is placed on quantitatively describing the interactions between biomolecules and characterizing the influence of ions and water molecules. The overarching goal of our research is to develop a detailed understanding at the molecular level in order to contribute to advances in new technologies and modern medicine.

To achieve these goals, a broad spectrum of theoretical methods and state of the art computer simulations is used. Special emphasis is placed on the combination of the results from atomistic molecular dynamics simulations with continuum methods and coarse-grained descriptions, thereby providing a connection between microscopic details and macroscopic, experimentally accessible properties. Special areas of research include the interaction of polypeptides with functional surface groups and lipid bilayers, structure formation and growth of amyloid fibrils, ion specific phenomena, and microfluidics for energy conversion and power generation. The work of the Emmy Noether group will focus on the role of metal cations in RNA folding and function.


Projects


Publications

1.
Journal Article
Cruz-León, S.; Grotz, K. K.; Schwierz, N.: Extended magnesium and calcium force field parameters for accurate ion–nucleic acid interactions in biomolecular simulations. The Journal of Chemical Physics 154 (17), 171102 (2021)
2.
Journal Article
Grotz, K. K.; Cruz-León, S.; Schwierz, N.: Optimized Magnesium Force Field Parameters for Biomolecular Simulations with Accurate Solvation, Ion-Binding, and Water-Exchange Properties. Journal of Chemical Theory and Computation 17 (4), pp. 2530 - 2540 (2021)
3.
Journal Article
Schwierz, N.: Kinetic pathways of water exchange in the first hydration shell of magnesium. The Journal of Chemical Physics 152 (22), 224106 (2020)
4.
Journal Article
Cruz-León, S.; Schwierz, N.: Hofmeister Series for Metal-Cation-RNA Interactions: The Interplay of Binding Affinity and Exchange Kinetics. Langmuir 36 (21), pp. 5979 - 5989 (2020)
5.
Journal Article
van Lin, S. R.; Grotz, K. K.; Siretanu, I.; Schwierz, N.; Mugele, F.: Ion-Specific and pH-Dependent Hydration of Mica-Electrolyte Interfaces. Langmuir 35 (17), pp. 5737 - 5745 (2019)

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