The Molecular Simulation Group


Sebastian's paper on the use of enhanced sampling methods in free energy simulations of a flexible protein-ligand complex got published in JCTC doi: 10.1021/acs.jctc.9b01150

Supplementary cover of our recent joint JACS paper with the Linser group at TU Dortmund.

Press release on our ABC transporter research.

Who we are and what we do

We investigate link between structure, dynamics, and function of biomolecules by means of computer simulations. To that end, we develop and apply efficient computational methods to study biomolecular systems, 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 cluster of excellence RESOLV. In addition, we collaborate with Boehringer Ingelheim GmbH & Co. KG on pharmacologically relevant targets.


The Molecular Simulation group in December 2017. Back (from left): Srinivasa Gopal, Falk Hoffmann, Sebastian Wingbermühle, Selina Juber. Front: Hendrik Göddeke, Lars Schäfer, Olivier Fisette, Katrin Reichel, Christopher Päslack.