The Molecular Simulation Group

News

The 52nd Symposium on Theoretical Chemistry (STC) is held at the RUB Campus September 26-29.

New publication on water dynamics and entropy around a membrane-bound protein in JACS

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

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Go here for previous research projects (no longer maintained).