The Molecular Simulation Group


New 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 Wingbermühle successfully completed his Dissertation. Congratulations, Dr. Wingbermühle!

Caught in the act: check out recent JACS paper for an atomistic movie of complete substrate transport in an ABC exporter.

Sebastian's paper on the use of 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.


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.