The Molecular Simulation Group


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.

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 molecular dynamics (MD) simulations.

We are located at the Center for Theoretical Chemistry at Ruhr University Bochum. Our group is part of the cluster of excellence RESOLV.


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.