Proteins structures, dynamics and interactions with other biomolecules are intimately related to their functions in biological systems. We apply and develop computational techniques in the areas of bioinformatics, machine learning and computational biophysics to investigate the contribution of protein structures and dynamics to their function. The main research focus is the fundamental understanding and rational optimization of enzymes for bioeconomy, while specifically focusing on industrial and pharmaceutical utilisation. Computational predictions are routinely corroborated via the collaboration with experimental groups of various disciplines.