Research topicsWe explore the chemical world by modeling large molecular systems on the computer and looking at their diverse properties such as structure, energies, dynamics and spectroscopic quantities. These systems (e.g., proteins solvated by water, or complex electrolytes) usually comprise thousands of atoms, and exhibit interesting behavior on very long time scales (e.g., experimental observables). To make calculations feasible our molecular dynamics simulations usually are atom-resolved and based on classical mechanics. According to the requirements also hybrid (quantum mechanical), polarizable, coarse-grained, or multi-scale models are designed and implemented. For both simulation and analysis we develop code for (highly parallel) computing on modern CPU and GPU architecture.
- Computational methods
- Polarizable MD simulations
- Solvent molecules
- Biomolecular solvation
- Free energy calculations
- Computational spectroscopy
Awarded PhD student E. Heid Supervisor C. Schröder Funding period 08/2017 - ongoing
Principal investigator C. Schröder Funding period 10/2016 - ongoing
FWF P28556-N34: "Computational solvation dynamics of oxyquinolines"
Grant holder C. Schröder Funding period 02/2016 - ongoing
FP7 331932: "Simulation of dielectric spectra"
Grant holder C. Schröder Principal investigator M. Sega Funding period 03/2013 - 03/2015
FWF P23494: "Polarization forces in molecular ionic liquids"
Grant holder O. Steinhauser Funding period 03/2012 - 07/2017
FWF P19807: "Simulation studies of ionic liquids"
Grant holder O. Steinhauser Funding period 06/2007 - 05/2012
FWF P19100: " Towards more accurate and efficient free energy simulations"
Grant holder S. Boresch Funding period 09/2006 - 08/2010