Description of Research Group
Our principal research objective is to understand fundamental mechanisms of enzymatic catalysis. The overarching strategy is to collect and combine information of molecular systems at different scales using complementary techniques to generate functional models.
Currently, the main focus is directed towards enzymes that cleave polysaccharide chains of crystalline materials as cellulose and chitin. These enzymes utilize red-ox active cofactors and interact specifically with their substrates. Obtaining experimental structures of such enzymes in complex with substrate is, to be modest, extremely difficult due to substrate heterogeneity. Building molecular models of enzyme-crystalline substrate complexes is also an intricate undertaking – the number of possible conformations being vast. To face this
challenge and reduce the degrees of freedom, we combine experimental data (mutagenesis, biochemical assays, spectroscopy) with computational models (various molecular dynamics methods, combined quantum mechanical/molecular mechanical methods) with the aim of cross-validating data.
The group continuously develops complementary computational and experimental approaches in line with our principal research objective.
Technology, expertise and equipment
- Molecular simulations (molecular dynamics, quantum chemistry, combined methods)
- Spectroscopy (Electron paramagnetic resonance spectroscopy, Raman spectroscopy, UV/vis spectroscopy)
- Electrochemistry (voltammetry, potentiometry)
- Biochemical methods
- Crystallography/ protein crystallization
