Molecular Dynamics Simulations in Biophysics

Bad Honnef Physics School

Su, 26.04.2020 18:30  –   Fr, 01.05.2020 14:00
Physikzentrum Bad Honnef
Hauptstr. 5, Hauptstr. 5, 53604 Bad Honnef, Germany

Contact person:
Dr. Victor Gomer (Physikzentrum Bad Honnef),


Scientific organizers:
Prof. Dominik Horinek (University of Regensburg), Prof. Martin Zacharias (TU Munich)

April 26 - May 1, 2020, Physikzentrum Bad Honnef, Germany
supported by




Molecular Dynamics (MD) simulations have become a powerful tool in modern biomolecular science. During MD simulations one can follow the motion of a molecule or an ensemble of molecules comprising up to millions of atoms at atomic resolution and at femtosecond time resolution. While the trajectory itself gives already valuable insight into atom-scale structure and motion, the full potential of MD lies in the link between this information and experimental properties: with the help of statistical mechanics it is possible to extract a variety of thermodynamic and kinetic properties of a molecular system. A major focus will be on efficient methods to extract thermodynamic quantities such as solvation properties and free energies from simulations. Advanced techniques such as multi-scale methods and combinations of classical molecular mechanics combined with quantum mechanical approaches will also be covered. The computational methods will be reviewed and illustrated on several examples of different complexity and further evaluated in Discussion sessions. Basic knowledge of theoretical and statistical mechanics is expected. Participants are invited to present posters or to give short talks in extra sessions.

Confirmed Speakers:

  • Frauke Graeter (HITS Heidelberg, Germany)
  • Helmut Grubmüller (MPI Göttingen, Germany)
  • Dominik Horinek (University of Regensburg, Germany)
  • Petra Imhof (University of Stavanger, Norway)
  • Pavel Jungwirth (Charles University, Prague, Czech Republic)
  • Bettina Keller (FU-Berlin, Germany)
  • Roland Netz (FU-Berlin, Germany)
  • Chris Oostenbrink (BOKU, Vienna, Austra)
  • Lars Schäfer (University of Bochum, Germany)
  • Gerhard Stock (University of Freiburg, Germany)
  • Nico van der Vegt (TU Darmstadt, Germany)
  • Martin Zacharias (TU Munich, Germany)

FEES: 200 € full board and lodging (for DPG* members 100 € )
* The German Physical Society (DPG)

⇒ Schedule