We have moved!
Starting December 1st, 2009, we have moved to BOKU University. Please also visit our new webpage at the Institute of Molecular Modeling and Simulation.
Research
Within the department for Pharmaceutical sciences we focus on a computational approach. Using computer simulation we investigate the structure and dynamics of proteins and the interaction of proteins with smaller molecules. The interdisciplinary character of Pharmacochemistry allows for a close collaboration with experimental work to obtain a deeper understanding of the activity and toxicology of drugs and drug-like compounds. Computational methods help to understand experimental findings and suggest new experiments and should be seen as a path complementary to the experimental approach.Recent research in the group focuses on (i) Molecular Dynamics simulations of biomolecules and biomolecular complexes, (ii) the calculation of Free Energies from such simulations, (iii) several approaches to Docking and Scoring of small compounds to protein structures. These methods have among others been applied to Cytochrome P450 enzymes and the estrogen receptor, both of which have extensively been studied in the experimental part of the lab.
Estrogen receptor