The Molecular Simulation Group

News

RUB press release about the Golden Spike 2020 Award from the High-Performance Computing Centre Stuttgart (HLRS) for our simulations of substrate translocation in an ABC transporter (see recent JACS paper).

Joint paper in Angewandte Chemie with the Linser group at TU Dortmund.

RUB press release on our recent PNAS paper on the atomistic structure of the human peptide-loading complex.

Sebastian's paper on enhanced sampling methods in free energy simulations of a flexible protein-ligand complex got published in JCTC.

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) 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 part of the cluster of excellence RESOLV.


groupfoto

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.