Computational Physics and Biophysics Group

The group performs dynamical studies in physical, chemical and biological systems.
With the help of wave packet dynamics nonlinear spectra and optimized laser pulses are dermined; density matrix calculations are being used for electron and exciton transfer dynamics in liquid environment, molecular wires, light-harvesting systems, etc. Furthermore large scale classical molecular dynamics simulations are performed for biological systems such as membrane proteins (OmpF/C, FMO, LH2, TolC, AcrB, ..).

Current projects:

  • Light-harvesting systems including the FMO complex (collaboration with the Schulten group at Urbana-Champaign, USA)
  • Energy and charge transfer using wave packet dynamics
  • Time-dependent quantum transport in molecular wires, e.g., DNA
  • Transport through membrane proteins such as OmpF and OmpC (see figure) (collaboration with the Winterhalter group)
  • Molecular dynamics simulation of  the efflux system TolC-AcrAB (collaboration with the Ruggerone group, Sardinia)
  • Wave function calculations for nonlinear spectroscopy (collaboration with the Materny group)