Department of

Computational Biological Chemistry

Senior group members

Head of Department
+43 1 4277 52715
stefan @
Univ. Professor
+43 1 4277 52711
christian.schroeder @
Prof. emeritus
+43 1 4277 52716
os @


Márta Gődény
PhD Student
+43 1 4277 52717
marta.goedeny @
Anna Katharina Picha
PhD Student
+43 1 4277 52714
anna.katharina.picha @
Marion Sappl
PhD Student
+43 1 4277 52717
marion @
Mazin Almarashi
Master Student

Administrative Staff

Gabriele Dietinger
+43 1 4277 52713
gabriele.dietinger @


Marcello SegaSimulation of dielectric spectra2012-2015
Stella SchmodeSolvation dynamics of oxyquinolines2018-2019
Markus Fleck

PhD studentTitle
András SzabadiBroadband Computational Spectroscopy of Ionic Liquids2023
Florian JörgProton Transfer in Protic Ionic Liquids2023
Andreas Schöller 2023
Veronika ZeindlhoferTowards a more accurate description and analysis of ionic liquid behaviour in molecular dynamics simulations 2021
Philipp HoneggerComputational spectroscopy of reverse micelles2020
Esther HeidConcepts of solvation dynamics in molecular dynamics simulation2019
Daniel BraunComputational Analysis of Biomolecular Hydration and Corresponding Experimental Methods2017
Marcus WiederCombining structure-based Pharmacophore Modeling and Molecular Dynamics Simulations2017
Stefan BrucknerMethodological Studies in Free Energy Simulations2017
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
Nóra KovacsSimulating Proton Transfer in the M2 Ion Channel of the Influenza Virus A2023
Marion SapplComputational dielectric spectra of amino acids in electrolyte solutions2023
Márta GődényPolarizable Molecular Dynamics Simulations of Proton Exchange in Ionic Liquids using Protex2023
Michael PasseggerGeometric Analysis of PROTAC Ternary Complexes2022
Sara Tkaczyk Endstate corrections from molecular mechanics to quantum machine learning potential2022
Christian FellingerComputational analysis of arginine in saline solution via dielectric spectroscopy2022
Aleksandar DoknicGenetic algorithms to optimize polarisable force fields in order to reproduce infrared spectra2021
Benedict BraunsfeldImplementation and Testing of CHARMM as Backend to the Free Energy package Transformato2021
Florian JörgForce field parametrization of the prtoci ionic liquid 1-methylimidazolium acetate 2020
Andras SzabadiComparison of ab initio and classical, polarizable MD simulations of 1-butyl-3-methylimidazolium tetrafluoroborate and chloride2020
Christoph StoickPermeability estimates for flexible molecules from enhanced sampling molecular dynamics simulations2019
Markus KörbelKinetics of Drug Binding to Hsp902017
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): S. Boresch / C. Schröder,
Institut für Computergestützte Biologische Chemie, Währinger Strasse 17, 1090 Wien, Austria