The Molecular Simulation Group


MD simulations show how an ABC transporter grabs its substrate molecule from the lipid membrane, see recent Science Advances paper together with the Bordignon, Moeller, and Seeger groups. Also check out feature on the CG-Martini website.

RUB press release about our Chem paper with Kimoon Kim's group from South Korea, in which MD simulations show how a molecular gyroscope in nanoconfinement works.

RUB press release about the Golden Spike 2020 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 MD simulations provide an atomic view on the structure and dynamics 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 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 is part of the cluster of excellence RESOLV.