Department of

Computational Biological Chemistry

Senior group members

Head of Department
Phone
+43 1 4277 52716
Mail
os @ mdy.univie.ac.at
Full Professor
Phone
+43 1 4277 52715
Mail
stefan @ mdy.univie.ac.at
Associate Professor
Phone
+43 1 4277 52711
Mail
christian.schroeder @ univie.ac.at

Students

Daniel Braun
PhD Student
Phone
+43 1 4277 52714
Mail
daniel @ mdy.univie.ac.at
Esther Heid
PhD Student
Phone
+43 1 4277 52711
Mail
esther @ mdy.univie.ac.at
Philipp Honegger
PhD Student
Phone
+43 1 4277 52714
Mail
philipp @ mdy.univie.ac.at
Veronika Zeindlhofer
PhD Student
Phone
+43 1 4277 52711
Mail
veronika @ mdy.univie.ac.at

Administrative Staff

Gabriele Dietinger
Secretary
Phone
+43 1 4277 52713
Mail
gabriele.dietinger @ univie.ac.at


Alumni

Post-DocsTitle
Marcello SegaSimulation of dielectric spectra2012-2015


PhD studentTitle
Michael SchmollngruberComputational Spectroscopy of Solvation Phenomena in Soft Matter2016
Sonja GablEffects of Finiteness in Simulations of Ionic Liquids2014
Michael HaberlerSolvation of Biomolecules in Ionic Liquid - Water Mixtures2012
Robert RuckerEmploying methods of computational chemistry for the study of biochemical questions."2011
Gerhard KönigMethodological studies concerning free energy simulations.2010
Gregor NeumayrStructural Decomposition and Structural Relexation of Solvation Shells of Hydrated Ionic Liquids and Protein Solutions2010
Tibor RudasStudying the Protein-Water Interface by Molecular Dynamics Simulations2005
Peter HöchtlAnalysis and Decomposition of the Dielectric Properties of Aqueous Solutions1999
Sabine RinghoferMolecular Dynamics Simulation of Solvated Biomolecules1998
Sigfried HöfingerDevelopment of a Novel Direct SCF Program for the Hartee-Fock Treatment of Molecular Systems with Special Emphasis on Biomolecular Ligand Field Theory and Reaction Field Problems1998
Gerhard LöfflerThe Calculation of the Dielectric Properties of Many-Component Systems from Molecular Dynamics Simulations1996
Walter KoppensteinerApplications of Database-Derived Potentials to Unravel the Protein Folding Problem1996
Susanna LüdemannHydrophobic Interactions investigated by Molecular Dynamics Simulations1995
Roger AbseherMotional Processes in Solvated Biomolecular Systems and their Implications for Nuclear Resonance Spectroscopy1995
Helfried SchreiberMolecular Dynamics of Solvated Peptides: The consistent treatment of long-range forces1992
Irmgard HausleithnerUntersuchungen der Struktur der Molekularen Flüssigkeiten Benzol und Hexafluorbenzol1987


Master studentTitle
Veronika ZeindlhoferSolvation free energy of oxyquinoline compounds in various solvents2017
Esther HeidComputational solvation dynamics of oxyquinoline linked to trehalose2016
Daniel BraunCoarse graining in molecular dynamics simulations2013
Michael SchmollngruberPolarization forces in molecular ionic liquids2013
Sonja GablStart Configurations for Simulation of Ionic Liquids: Generation and Assessment2010
Michael HaberlerComputing the Static Conductivity of Ionic Liquids2008
Tibor RudasGeneralized Dielectric Properties of Ionic Solutions1999
Michael BrunsteinerThe Van der Waal's Endpoint Problem and the Treatment of Long-Range Interactions in Free Energy Difference Simulations1999
Wolfgang BergermayerDielectric Model Calculations for the Solvation of Biomolecules1998
Siegfried HöfingerDichtefunktionalrechnungen am zentralen Zn2+ der RNA-Bindungsdomäne eines Zink-Fingers1996
Sabine RinghoferMolecular Dynamics Studies on Liganded and Unliganded HIV-1 Protease1996
Raimund DutzlerStudies on the Short Time Dynamics of Liganded and Unliganded HIV-1 Protease1994
Gerhard LöfflerEffiziente und korrekte Behandlung der Elektrostatik in Molekulardynamiksimulationen hydratisierter Systeme1994
Christopher GernerStrukturelle und Dielektrische Eigenschaften ionogener, dipolarer und globulärer Systeme im amorphen Zustand1993
Susanna LüdemannModellierung von Peptiden durch Kombination von NMR-NOE-Constraints und Molekulardynamikrechnungen1992
Roger AbseherAnalyse der Korrelationsfunktion der magnetischen Dipol-Dipol Wechselwirkung von Protonen mittels Molekulardynamikrechnungen solvatisierter Peptide1992
Stefan BoreschThe Effect of Density Variation on the Structure of Fluid Hydrogen Chloride1990
Imprint: (as stipulated by austrian law, MedienG 2005): O. Steinhauser / S. Boresch, Institut für Computergestützte Biologische Chemie, Währinger Strasse 17, 1090 Wien, Austria