The Molecular Simulation Group


Our group moved to the beautiful brandnew ZEMOS building on the RUB campus.

New publication on ABC transporter in Biophysical Journal

Marten Priess and Falk Hoffmann give oral presentations at the Workshop on Computer Simulation and Theory of Macromolecules.

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Go here for previous research projects (no longer maintained).