The Molecular Simulation Group


Selina Juber successfully defended her PhD thesis, which she conducted as a member of the Research Training Group Confinement-Controlled Chemistry (GRK 2376). Congratulations, Dr. Juber!

Lars is co-organizing the 2024 edition of the Protein Dynamics Workshop in beautiful Les Houches. There is already a very nice list of confirmed speakers, check out the website (constantly updated).

Dario De Vecchis won the Lecture Award at the 9th FEBS Special Meeting ATP-Binding Cassette Proteins: From Multidrug Resistance to Genetic Diseases 2023

RUB press release about our joint work with the Happe group at RUB on how protein conformational plasticity is linked to the oxygen tolerance of an [FeFe]-hydrogenase.

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 at the atomic level, mostly using molecular dynamics (MD) simulations.

We are located at the Center for Theoretical Chemistry at Ruhr University Bochum. Our group actively contributes to the cluster of excellence RESOLV.


The Molecular Simulation group at RUB.