Our research applies physical models to understand the structure function relationship of biomolecules. Based on structural models that were obtained by X-ray crystallography, NMR, or other methods, we investigate the thermodynamics and kinetics of biomolecules using a large variety of theoretical methods including continuum electrostatics calculation, molecular dynamics simulations and quantum chemical calculations. Our main focus are proteins that are a part of metabolic pathways involved in energy transduction (such as for instance the respiratory chain, photosynthesis, and denitrification). A wealth of structural and other biochemical information for proteins involved in these energy metabolic pathways is available which makes them a excellent target for theoretical investigations.
Our main research topics are:
- Docking of Electron Transfer Proteins
- Understanding the Protonation and Redox Behavior of Proteins
- Kinetics of Charge and Exciton Transfer in Proteins
- Density Functional Calculations of Enzyme Mechanisms
- Effect of Membrane Potentials on Proteins