Lars Schäfer

Lars Schäfer, Professor at the Faculty of Chemistry and Biochemistry at Ruhr University Bochum, leads the Molecular Simulation Group. His research focuses on the interplay between structure, dynamics, and function of biological macromolecules using computational methods like molecular dynamics (MD) and QM/MM simulations.

• Key research areas: solvation science, membrane protein dynamics, ABC transporters, and hydration thermodynamics.
• His group contributes to the Cluster of Excellence RESOLV and utilizes the ZEMOS facility for solvent-driven process simulations.
• Recent work includes collaborations on oxygen-stable hydrogenases, nanodisc modeling, and force field development (e.g., Martini 3).

The group's scientific approach spans from fundamental quantum mechanical studies (e.g., atomic radii calculations) to applied research in pharmaceuticals (e.g., therapeutic protein stabilization). Their simulations provide atomic-level insights into phenomena like liquid-liquid phase separation and ATP-driven membrane transport.

Labs & Collaborations:

• Hosted at the Center for Theoretical Chemistry (ZEMOS).
• Active in interdisciplinary networks: Integrated Graduate School Solvation Science, RUB Research School, and international partnerships.