Long-range charge transfer processes - transmission of electrons and protons over long distances - play a fundamental role in cellular metabolism. In my research, I employ multi-scale computational methods to track charge transfer processes in complex molecular machines, such as respiratory complexes and bacterial hydrogenases. Using the combination of classical molecular dynamics, quantum chemistry and hybrid quantum mechanics/molecular mechanics (QM/MM) simulations, I am able to identify specific protein residues that are key to function. These sites can then be targeted with mutations to inhibit enzyme activity or enhance their efficiency.  Overall, this research is essential for advancing medical and industrial applications, including disease treatment and biocatalysis.