The Molecular Simulation Group


Our recent work on membrane protein hydration is featured in Philip Ball's water in biology blog.

Refined version of the polarisable MARTINI coarse-grain water model published in J. Chem. Phys. Force field parameters can be downloaded from the MARTINI website.

Publication on solvent effects on protein-ligand binding in PCCP.

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 collaborate with Boehringer Ingelheim GmbH & Co. KG on pharmacologically relevant targets.

Go here for previous research projects (no longer maintained).