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). In addition to homogeneous solvents, we also investigate (reversed) micelles and their impact on molecules in the core and at the surface of these nano-particles.
For both, simulation and analysis we develop code for (highly parallel) computing on modern CPU and GPU architecture.

Statistical mechanics of soft matter systems

Our computational studies at the molecular, mesoscopic and macroscopic level cover the range from thermodynamics to spectroscopic properties.

Free energy calculations

The change in free energy ΔA = A(β)-A(α) between two states α, β provides the single criterion for the spontaneity of a chemical or biological process. Computer simulations can not only determine free energy differences of interest, but they also make possible a microscopic (atomistic) explanation of the result obtained. Research interests concern both methodology, as well as application.

FWF P31024-N28: "Effects of tautomerization on computed binding affinities"

Grant holderS. Boresch
Funding period04/2018 - ongoing

FWF P19100: " Towards more accurate and efficient free energy simulations"

Grant holderS. Boresch
Funding period09/2006 - 08/2010

Computational spectroscopy of nuclear dynamics

To make spectroscopic calculations on nuclear motion 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. Learn more ...

ÖAW DOC 24659: "Concepts of solvation dynamics in molecular dynamics simulation"

Awarded PhD studentE. Heid
SupervisorC. Schröder
Funding period08/2017 - ongoing

FWF P28556-N34: "Computational solvation dynamics of oxyquinolines"

Grant holderC. Schröder
Funding period02/2016 - ongoing

FP7 331932: "Simulation of dielectric spectra"

Grant holderC. Schröder
Principal investigatorM. Sega
Funding period03/2013 - 03/2015

Ionic liquids

As a simple definition given by Paul Walden in 1914, ionic liquids are commonly recognized as salts with a melting point below 100° C. Popular cations are imidazoliums but other organic heterocyclic cations such as pyridinium or pyrrolidinium are also possible. In addition, ammonium, phosphonium and sulfonium cations with linear, branched or functionalized side chains have been used. Typical anorganic anions comprise halides, alkylsulfates, alkylsulfonates and in particular bis(trifluoromethyl-sulfonyl)imide. The plethora of cation/anion combinations allows for variation of the physico-chemical properties over a very broad range and can be further fine-tuned by side chain modifications of both, cations and anions.

FWF 29146: "Ion-Aggregation of Chiral Ionic Liquids and its Impact for Asymmetric Synthesis"

Principal investigatorC. Schröder
Funding period10/2016 - ongoing

FWF P23494: "Polarization forces in molecular ionic liquids"

Grant holderO. Steinhauser
Funding period03/2012 - 07/2017

FWF P19807: "Simulation studies of ionic liquids"

Grant holderO. Steinhauser
Funding period06/2007 - 05/2012
Imprint: (as stipulated by austrian law, MedienG 2005): O. Steinhauser / S. Boresch, Institut für Computergestützte Biologische Chemie, Währinger Strasse 17, 1090 Wien, Austria