Head of the Group

Dr. rer. nat. Matthias Stein, M.Sc.
Dr. rer. nat. Matthias Stein, M.Sc.
Phone: +49 391 6110 436
Fax: +49 391 6110 403
Room: S1.17

Most recent publication

Buchholz, H. K.; Stein, M.: Accurate Lattice Energies of Organic Molecular Crystals from Periodic Turbomole Calculations. Journal of Computational Chemistry 39 (19), pp. 1335 - 1343 (2018)


PhD positions and PostDoc positions available.

Please contact Dr. Matthias Stein.

Molecular Simulations and Design

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Molecular Simulations and Design

The Molecular Simulations and Design group is a Max Planck Research Group at the Max Planck Institute for Dynamics of Complex Technical Systems.

We are investigating the molecular and structural basis of complex mechanisms and processes in chemistry and biology. These span several orders of magnitude in spatial dimensions and in time.

In our multiscale simulation models different approaches are being used and developed

  • Quantum mechanics (DFT abd post-HF)
  • QM/MM hybrid simulations
  • Molecular Dynamics simulations
  • Coarse-grain Molecular Dynamics
  • Brownian Dynamics
  • Protein structural modeling
  • Bioinformatics

The systems studied range from chemical reactions in solution, enzymatic reactions, self-assembling systems, proteins in membranes to computer-aided drug design.

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