Department of

Computational Biological Chemistry

+43 1 4277 52715
stefan @

For a short CV and my publication list see my ORCID page

Using primarily atomistic simulations, my research interests are directed to understanding the properties of soft matter, in particular those of aqueous solutions of small organic solutes, peptides and proteins. My work concentrates on the calculation of free energy differences based on molecular dynamics simulations, including the use of polarizable force fields and QM/MM hybrid methods. The latter relies heavily on an ongoing collaboration with Lee Woodock, USF.

The motivation driving my research are threefold. First, I develop novel and/or optimize existing methods. My second aim is to complement experimental work and to aid in the interpretation of experimental data by the microscopic view made possible by computer simulation. Third, the results should help elucidate questions relevant to chemistry and/or biology.

Recent news

Slides from my presentation at the EUROPIN Summer School on Drug Design - Vienna (2021) are available here. Note that text in blue is clickable links which should take you to the original references. As mentioned in my talk, mail me questions which may arise and were not answered.

Just back from the 2021 CECAM CHARMM-GUI school in Toulouse. All slides and recordings of the lectures are publically available (click on 'Documents'!).

Our manuscript on the correct treatment of dummy atoms in free energy simulations, on occasion referred to as "Dummy atoms for Dummies", has been published.

With a grave heart, I mourn the passing away of my colleague and friend, Walther Schmid --- RIP!

Organization of the 2015 "CHARMM meeting" in Vienna (July 17-19, 2015)

Translation of Martin Karplus' Nobel lecture into German for Angewandte Chemie .


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