About us
We are part of the Faculty of Chemistry at the University of Vienna. Our research lies at the interface of Computational Chemistry and Biological Chemistry, with a particular focus on describing the structure, dynamics, and energetics of biopolymers in complex environments. By employing advanced molecular dynamics simulations, we investigate how biomolecular function emerges from microscopic interactions across a wide range of solvent conditions. Beyond aqueous systems, we explore solvation phenomena in ionic liquids and related unconventional media including metal-organic frameworks.
We cover the full range of methods in theoretical chemistry: From quantum-mechanical calculations,
(polarizable and reactive) molecular dynamics simulations to modern machine-learning approaches.
In a recent Nature publication,
we demonstrated that partial charges derived from experimental electron diffraction exhibit nice agreement with a variety of
quantum-mechanical methods based on the electron density. We also maintain internationally recognized expertise in computational spectroscopy
over a broad range in frequency, covering techniques from NMR and dielectric spectroscopy to terahertz, solvation-dynamics, and infrared spectroscopy.
We are leading contributors to the development of free-energy methodologies and continue to advance new algorithms for accurate and
efficient thermodynamic predictions. Our recent work, published in
J. Phys. Chem. Lett.,
integrates machine-learning potentials with free-energy estimation techniques.
Furthermore, our group actively participates in the ongoing development of the molecular dynamics package CHARMM, with a focus on highly parallelized algorithms optimized for modern CPU and GPU architectures. In addition to local computing facilities, we utilize the Vienna Scientific Cluster (VSC) to support large-scale simulation projects.
We are pleased to announce that our student Anna Katharina Picha has been selected for support within the
latest DoSChem International Exchange Funding call (01.07.2026).
As part of the funded research stay, Anna will carry out the project “Overcoming System-Size Limitations in Free Energy Simulations with Machine-Learned Interatomic Potentials”
at Newcastle University, United Kingdom, in the research group of Dr. Daniel Cole. The project focuses on advancing free-energy simulation methodologies for computational drug discovery.
By combining machine-learned interatomic potentials with innovative simulation approaches, the work aims to overcome current limitations related to computational cost and system size.
This should enable more realistic and efficient simulations of complex molecular systems, including applications in protein–ligand binding and computer-aided drug design.
We congratulate Anna on receiving this support and wish her a productive and successful research stay at Newcastle University. We look forward to the scientific results emerging from this collaboration.
