The Molecular Simulation Group


Dario De Vecchis wins 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.

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

RUB press release on our recent PNAS paper, in which simulations provide an atomic view on the structure and dynamics of a key player in the human immune system, the 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 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.