Department of

Computational Biological Chemistry

Research topics

We explore the chemical world by modeling large molecular systems on the computer and looking at their diverse properties such as structure, energies, dynamics and spectroscopic quantities. These systems (e.g., proteins solvated by water, or complex electrolytes) usually comprise thousands of atoms, and exhibit interesting behavior on very long time scales (e.g., experimental observables). To make calculations feasible our molecular dynamics simulations usually are atom-resolved and based on classical mechanics. According to the requirements also hybrid (quantum mechanical), polarizable, coarse-grained, or multi-scale models are designed and implemented. For both simulation and analysis we develop code for (highly parallel) computing on modern CPU and GPU architecture.

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Funding

Imprint: (as stipulated by austrian law, MedienG 2005): O. Steinhauser / S. Boresch, Institut für Computergestützte Biologische Chemie, Währinger Strasse 17, 1090 Wien, Austria