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Physical and Computational Chemistry

Tutor Prof. Pavel Jungwirth, Ph.D.

Pavel Jungwirth

Topic Simulations of interactions of ions with biomolecules in aqueous solutions

Hydration of ions and their interaction with biomolecules plays an important role in many natural and technological processes. The PhD. study will focus on investigating specific ion effect ininteractions with molecules in water. Already in 1888 a German professor from Prague, Franz Hofmeister ordered ions into the so called lyotropic (Hofmeister) series according to their ability to salt out proteins. Using molecular simulations we will attempt at understanding the physical basisof this ion ordering and predict the influence of specific ions on biophysical and biochemical processes.

1. Okur H.I., Hladílková J., Rembert K.B., Cho Y., Heyda J., Dzubiella J., Cremer P.S., Jungwirth P.: Beyond the Hofmeister Series: Ion Specific Effects on Proteins and Their Biological Functions. Journal of Physical Chemistry B (Feature Article) 121 (2017) 1997.
2. Kohagen M., Lepšík M., Jungwirth P.: Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization. Journal of Physical Chemistry Letters 5 (2014) 3464.
3. Cremer P.S., Jungwirth P.: Beyond Hofmeister.  Nature Chemistry 6 (2014) 261.