Department of

Computational Biological Chemistry

About us

We are part of the Faculty of Chemistry within the University of Vienna. Our scientific interests intersect with two of the Faculty's research emphases, Computational Chemistry and Biological Chemistry. In particular, we perform molecular dynamics simulations to study the structure, dynamics and energetics of biopolymers in various solvents. In addition to water, we also investigate the solvation properties of ionic liquids by free energy calculations and computational spectroscopy.

Our group is involved in the program development of the molecular dynamics package CHARMM. In order to increase the computational efficiency, we focus on the implementation of highly parallelized algorithms on modern cluster architectures including CPU and GPU nodes. In addition to our local resources we have access to the Vienna Scientific Cluster (VSC).

International cooperations

International Faculty of the Cluster of Excellence RESOLV
EXIL - Exchange on Ionic Liquids - COST CM1206
Imprint: (as stipulated by austrian law, MedienG 2005): O. Steinhauser / S. Boresch, Institut für Computergestützte Biologische Chemie, Währinger Strasse 17, 1090 Wien, Austria