Research Overview

Our research focuses on the development and application of theoretical approaches to investigate the structural properties and reactivity of complex chemical and biological systems. We implement computational tools and models to study enzymatic activity, protein-protein and protein-ligand interactions. Solvent effects and transient species are also at the center of our interest. On the methodological side, we develop and apply QM-based multiscale approaches, methods for ligand design and optimization as well as theoretical tools for understanding and tuning the reactivity of short-lived intermediates.