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).
Sebastian's paper on enhanced sampling methods in free energy simulations of a flexible protein-ligand complex got published in JCTC.
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.
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.