Prof. Till Rudack, University of Regensburg

Life is motion, driven by cellular processes carried out by protein complexes through a complex network of interactions. Proteins work as molecular machines like motors or switches, converting energy into conformational changes that lead to cellular functions. To understand and manipulate such cellular processes, time-resolved, scale-bridging knowledge of the structure, dynamics and function of molecular machines is required. This knowledge cannot be gained by one method alone. Computational strategies serve as bridging tool between the electron and the cellular scale as well as between different experimental approaches and disciplines.

The talk provides insights into the applications and the theoretical background of computational strategies that serve as a computational microscope to discover the mechanism of molecular machines. The strategies combine theoretical biophysics and bioinformatics methods such as molecular dynamics simulations, artificial intelligence-driven structural predictions and quantum chemical calculations with data from in vitro and in vivo experiments. The mechanistic discoveries are used to promote biotechnological and biomedical advances such as protein engineering or the development of disease diagnostics and therapy.