The Molecular Simulation Group

News

Katrin Reichel and Olivier Fisette were selected for oral presentations at the 60th annual meeting of the Biophysical Society in Los Angeles.

Who we are and what we do

We investigate link between structure, dynamics, and function of biological macromolecules by means of computer simulations. To that end, we develop and apply efficient computational methods to study biomolecular systems at the atomistic and coarse-grained level, mostly using classical molecular dynamics (MD) type simulations. Click on the top images for more information on current research projects.

We are located at the Lehrstuhl für Theoretische Chemie at Ruhr-University Bochum. Our group is integrated into the RESOLV cluster of excellence, see SolvationScience@RUB. In addition, we are collaborating with Boehringer Ingelheim GmbH & Co. KG on pharmacologically relevant targets.


Go here for previous research projects (no longer maintained).