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