Publication on solvent effects on protein-ligand binding in PCCP
Publication on water dynamics and entropy around a membrane-bound protein in JACS
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Go here for previous research projects (no longer maintained).