Dr. Nadine Schwierz

Dr. Nadine Schwierz

Independent Research Group (Emmy Noether)

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


Selected Publications

1.
S. Cruz-Leon and N. Schwierz.
Hofmeister series for metal cation-RNA interactions: The interplay of binding affinity and exchange kinetics.
Langmuir, in print 2020.
2.
N. Schwierz.
Kinetic Pathways of Water Exchange in the First Hydration Shell of Magnesium.
J. Chem. Phys., accepted 2019.
3.
S. Mamatkulov and N. Schwierz.
Force fields for monovalent and divalent metal cations in TIP3P water based on thermodynamic and kinetic properties.
J. Phys.Chem.,148, 074504 (2018).
4.
N. Schwierz, D. Horinek, U. Sivan and R. R. Netz.
Reversed Hofmeister Series - the Rule rather than the Exception.
Curr. Opin. Colloid Interface Sci.,23, 10-18 (2016)
5.
N. Schwierz, C. V. Frost, P. L. Geissler and M. Zacharias.
Dynamics of Seeded Aβ40-Fibril Growth from Atomistic Molecular Dynamics Simulations: Kinetic Trapping and Reduced Water Mobility in the Locking Step.
J. Am. Chem. Soc., 138(2), 527-539 (2016).
6.
N. Schwierz, D. Horinek, S. Liese, T. Pirzer, B. N. Balzer, T. Hugel and R. R. Netz.
On the Relationship between Peptide Adsorption Resistance and Surface Contact Angle: A Combined Experimental and Simulation Single-molecule Study.
J. Am. Chem. Soc. 134(48), 19628-19638 (2012).
7.
N. Schwierz, D. Horinek and R. R. Netz.
Reversed Anionic Hofmeister Series: The Interplay of Sur- face Charge and Surface Polarity.
Langmuir, 26(10):7370-7379 (2010)
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