The Rieske iron sulfur center of the cytochrome bc\(_{1}\)
complex as example for titratable sites that play a crucial role
in the function of biological macromolecules.
The arrows represent the dipole moment vector (yellow)
and the diagonalized quadrupole tensor (blue).
I was previously working as a postdoc at the Department of Theoretical and Computational Biophysics of the Max Planck Institute for Biophysical Chemistry in Göttingen. My last occupation led me into the realm of high-performance computing (HPC). I was working together with computer scientist and mathematicians from the Research Centre Jülich and the Royal Institute of Technology in Stockholm within the GROMEX project (Description on Researchgate) as part of the German software priority program for exascale computing (SPPEXA). In this project, we wanted to equip the molecular simulation package GROMACS with a method that combines a general and flexible treatment of sites with multiple binding forms (such as protonatable or redox active sites) with an efficient treatment of long-range electrostatics. I'm still developing this method with the aim of enabling scientists to simulate more realistic models of (bio)molecules including drug molecules and biological cofactors.
| R. Thomas Ullmann | |
| D-37077 Göttingen | |
| thomas.ullmann@rtullmann.de | Germany |
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