Senior group members
Students
Márta Gődény
PhD Student
Phone
+43 1 4277 52717Mail
marta.goedeny @ univie.ac.at 
Anna Katharina Picha
PhD Student
Phone
+43 1 4277 52714Mail
anna.katharina.picha @ univie.ac.at 
Marion Sappl
PhD Student
Phone
+43 1 4277 52717Mail
marion @ mdy.univie.ac.at
Christian Fellinger
PhD Student
Phone
+43 1 4277 52717Mail
chris@mdy.univie.ac.at
Sara Tkaczyk
PhD Student
Phone
+43 1 4277 52714Mail
sara.tkaczyk@univie.ac.at
Nuša Matjašec
PhD Student
Phone
+43 1 4277 52717Mail
nusa@mdy.univie.ac.atAdministrative Staff
Gabriele Dietinger
Secretary
Phone
+43 1 4277 52713Mail
gabriele.dietinger @ univie.ac.at
Alumni
| Post-Docs | Title | |
| Marcello Sega | Simulation of dielectric spectra | 2012-2015 |
| Stella Schmode | Solvation dynamics of oxyquinolines | 2018-2019 |
| Markus Fleck |
| PhD student | Title | |
| András Szabadi | Broadband Computational Spectroscopy of Ionic Liquids | 2023 |
| Florian Jörg | Proton Transfer in Protic Ionic Liquids | 2023 |
| Andreas Schöller | 2023 | |
| Veronika Zeindlhofer | Towards a more accurate description and analysis of ionic liquid behaviour in molecular dynamics simulations | 2021 |
| Philipp Honegger | Computational spectroscopy of reverse micelles | 2020 |
| Esther Heid | Concepts of solvation dynamics in molecular dynamics simulation | 2019 |
| Daniel Braun | Computational Analysis of Biomolecular Hydration and Corresponding Experimental Methods | 2017 |
| Marcus Wieder | Combining structure-based Pharmacophore Modeling and Molecular Dynamics Simulations | 2017 |
| Stefan Bruckner | Methodological Studies in Free Energy Simulations | 2017 |
| Michael Schmollngruber | Computational Spectroscopy of Solvation Phenomena in Soft Matter | 2016 |
| Sonja Gabl | Effects of Finiteness in Simulations of Ionic Liquids | 2014 |
| Michael Haberler | Solvation of Biomolecules in Ionic Liquid - Water Mixtures | 2012 |
| Robert Rucker | Employing methods of computational chemistry for the study of biochemical questions." | 2011 |
| Gerhard König | Methodological studies concerning free energy simulations. | 2010 |
| Gregor Neumayr | Structural Decomposition and Structural Relexation of Solvation Shells of Hydrated Ionic Liquids and Protein Solutions | 2010 |
| Tibor Rudas | Studying the Protein-Water Interface by Molecular Dynamics Simulations | 2005 |
| Peter Höchtl | Analysis and Decomposition of the Dielectric Properties of Aqueous Solutions | 1999 |
| Sabine Ringhofer | Molecular Dynamics Simulation of Solvated Biomolecules | 1998 |
| Sigfried Höfinger | Development 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 Problems | 1998 |
| Gerhard Löffler | The Calculation of the Dielectric Properties of Many-Component Systems from Molecular Dynamics Simulations | 1996 |
| Walter Koppensteiner | Applications of Database-Derived Potentials to Unravel the Protein Folding Problem | 1996 |
| Susanna Lüdemann | Hydrophobic Interactions investigated by Molecular Dynamics Simulations | 1995 |
| Roger Abseher | Motional Processes in Solvated Biomolecular Systems and their Implications for Nuclear Resonance Spectroscopy | 1995 |
| Helfried Schreiber | Molecular Dynamics of Solvated Peptides: The consistent treatment of long-range forces | 1992 |
| Irmgard Hausleithner | Untersuchungen der Struktur der Molekularen Flüssigkeiten Benzol und Hexafluorbenzol | 1987 |
| Master student | Title | |
| Mazin Almarashi | Coarse graining: Understanding hydrophobically modified polymers for drag-reduction applications in aqueous solutions using molecular modeling methods | 2024 |
| Nóra Kovacs | Simulating Proton Transfer in the M2 Ion Channel of the Influenza Virus A | 2023 |
| Marion Sappl | Computational dielectric spectra of amino acids in electrolyte solutions | 2023 |
| Márta Gődény | Polarizable Molecular Dynamics Simulations of Proton Exchange in Ionic Liquids using Protex | 2023 |
| Michael Passegger | Geometric Analysis of PROTAC Ternary Complexes | 2022 |
| Sara Tkaczyk | Endstate corrections from molecular mechanics to quantum machine learning potential | 2022 |
| Christian Fellinger | Computational analysis of arginine in saline solution via dielectric spectroscopy | 2022 |
| Aleksandar Doknic | Genetic algorithms to optimize polarisable force fields in order to reproduce infrared spectra | 2021 |
| Benedict Braunsfeld | Implementation and Testing of CHARMM as Backend to the Free Energy package Transformato | 2021 |
| Florian Jörg | Force field parametrization of the prtoci ionic liquid 1-methylimidazolium acetate | 2020 |
| Andras Szabadi | Comparison of ab initio and classical, polarizable MD simulations of 1-butyl-3-methylimidazolium tetrafluoroborate and chloride | 2020 |
| Christoph Stoick | Permeability estimates for flexible molecules from enhanced sampling molecular dynamics simulations | 2019 |
| Markus Körbel | Kinetics of Drug Binding to Hsp90 | 2017 |
| Veronika Zeindlhofer | Solvation free energy of oxyquinoline compounds in various solvents | 2017 |
| Esther Heid | Computational solvation dynamics of oxyquinoline linked to trehalose | 2016 |
| Daniel Braun | Coarse graining in molecular dynamics simulations | 2013 |
| Michael Schmollngruber | Polarization forces in molecular ionic liquids | 2013 |
| Sonja Gabl | Start Configurations for Simulation of Ionic Liquids: Generation and Assessment | 2010 |
| Michael Haberler | Computing the Static Conductivity of Ionic Liquids | 2008 |
| Tibor Rudas | Generalized Dielectric Properties of Ionic Solutions | 1999 |
| Michael Brunsteiner | The Van der Waal's Endpoint Problem and the Treatment of Long-Range Interactions in Free Energy Difference Simulations | 1999 |
| Wolfgang Bergermayer | Dielectric Model Calculations for the Solvation of Biomolecules | 1998 |
| Siegfried Höfinger | Dichtefunktionalrechnungen am zentralen Zn2+ der RNA-Bindungsdomäne eines Zink-Fingers | 1996 |
| Sabine Ringhofer | Molecular Dynamics Studies on Liganded and Unliganded HIV-1 Protease | 1996 |
| Raimund Dutzler | Studies on the Short Time Dynamics of Liganded and Unliganded HIV-1 Protease | 1994 |
| Gerhard Löffler | Effiziente und korrekte Behandlung der Elektrostatik in Molekulardynamiksimulationen hydratisierter Systeme | 1994 |
| Christopher Gerner | Strukturelle und Dielektrische Eigenschaften ionogener, dipolarer und globulärer Systeme im amorphen Zustand | 1993 |
| Susanna Lüdemann | Modellierung von Peptiden durch Kombination von NMR-NOE-Constraints und Molekulardynamikrechnungen | 1992 |
| Roger Abseher | Analyse der Korrelationsfunktion der magnetischen Dipol-Dipol Wechselwirkung von Protonen mittels Molekulardynamikrechnungen solvatisierter Peptide | 1992 |
| Stefan Boresch | The Effect of Density Variation on the Structure of Fluid Hydrogen Chloride | 1990 |
