Structural Bioinformatics and Molecular Modeling to Elucidate Enzyme Function
K. Gruberís scientific background is molecular structural biology and his main research interests concern the catalytic mechanism of enzymes at a molecular level and the structural determinants of enzyme function. To that end, he employs experimental techniques (e.g. biomolecular X-ray crystallography) combined with a whole repertoire of computational methods (e.g. homology modeling, docking, molecular dynamics simulations, calculation of the electrostatics within a protein, etc.). He aims at understanding important enzyme characteristics such as substrate specificity, enantioselectivity, solubility or stability, and to exploit this knowledge for rational design of enzyme mutants with tailor made properties.
K. Gruber has been working successfully in the field of structural enzymology for more than ten years and his research currently involves studies of dipeptidyl-peptidases, a variety of flavin dependent enzymes, as well as several enzymes utilized in industrial biocatalysis. Recently, he extended his research to the field of structural bioinformatics, where he focuses on the prediction of enzyme function using 3D patterns and on enzyme design.
Laboratory know-how and infrastructureK. Gruberís scientific background is in the field of molecular structural biology. He is very experienced in techniques for the experimental structure determination of proteins, and in the application of various computing tools in molecular structural biology and biomolecular modeling. He has recently been appointed full professor for computational biosciences at the University of Graz. His group is tightly linked to the Structural Biology Unit at the Institute of Molecular Biosciences, which provides the infrastructure for the experimental structure determination and the biophysical characterization of proteins.
The main emphasis of K. Gruberís work is laid on biomolecular modeling including the prediction of protein structures by homology modeling, molecular docking computations, molecular mechanics and dynamics simulations, quantum chemical calculations as well as structural bioinformatics. The laboratory is equipped with a number of high-end Linux-PCs and has recently installed a 200 core computing cluster dedicated for biomolecular simulations. In addition, the group has access to high-performance computers at the Computing Department of the University of Graz. Licenses for relevant, state-of-the-art modeling software products are available, programs and databases for specialized bioinformatics applications are developed in the group.