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Karl Gruber

Open Positions
Open Position 1: Computational analysis of flavo-enzyme structures
Open Position 2: The family of alpha-beta-hydrolase-domain containing proteins
» »  Application info

Altijana Hromic: Substrate specificities and mechanisms of berberine bridge enzyme (BBE)

Closed projects
Gustav Oberdorfer: Structures of Enzymes of Nikkomycin Biosynthesis
Pravas Kumar Baral: Evolution of hydroxynitril lyase activity - Structural determination of enzyme function
Martin Karabec: Crystallographic elucidation the mode of B12 activation of the enzyme Glutamate mutase
Gustavo Arruda Bezerra: Structure of Mammalian and Yeast DPP-III
Siva Charan Devanaboyina: High Resolution X-ray Structures of Pollen Allergens for Designing Hypoallergenic Derivatives for Specific Immunotherapy.
Prashant Kumar: Substrate specificity of human dipeptidyl-peptidases

Further Information
Curriculum Vitae (external Link)
Publication List (external Link)
Collaborators (48 kB)
Grants (external Link)


Karl Gruber
Institute of Molecular Biosciences
Karl Franzens Universitšt Graz
Humboldtstrasse 50/3
8010 Graz

e-Mail: karl.gruber@uni-graz.at
phone: +43 316 380 5483
fax: +43 316 380 9850
web: http://molekularbiologie.uni-graz.at/de/forschen/forschungsbereiche/strukturbiologie/

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 infrastructure

K. 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.

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