I am a Senior Research Fellow at the newly-established Centre for Enzyme Innovation (CEI) at the University of Portsmouth. The Centre for Enzyme Innovation works on the discovery and engineering of enzymes for the sustainable biocatalytic recycling of plastics.
My technical expertise is in molecular simulation, with a focus on free energy calculations. I employ a range of tools based on statistical mechanics to study the solubility, binding affinity, and stability of proteins, peptides, host-guest nanosystems, and organic molecules in a variety of different solvent environments. To increase the accuracy of the computational predictions, I am also using multiscale simulations based on polarizable force fields, semi-empirical methods, and quantum-mechanical calculations. My research is driven by the goal to make computer-aided protein engineering and drug design as rigorous and reliable as mechanical engineering.
I have a very multidisciplinary background. After finishing Master’s degrees in both molecular biology and computer science, I completed my doctoral degree in natural sciences under Stefan Boresch at the University of Vienna. My education was then rounded off by postdoctoral training in some of the best computational groups around the world. I have gained significant experience in computational biophysics during my five years with Bernard Brooks at the NIH, followed by training in QM/MM and semi-empirical methods under Walter Thiel at the Max-Planck Institut für Kohlenforschung. After that, I joined the groups of Darrin York at Rutgers University, and Sereina Riniker at ETH Zurich, where I learned more about efficient computational tools for drug design. Since 2020 I am a Senior Research Fellow at the Centre for Enzyme Innovation at the University of Portsmouth, working on new approaches for computational enzyme engineering.