"Predicting Free Energy of Charge Transfer Reactions" is the title of my PhD project, conducted under the supervision of Professor Simon Olsson at Chalmers University of Technology. The project is carried out in collaboration with Professor Ville Kaila at Stockholm University, and is generously supported by WASP and DDS. The aim of the project is to develop an AI-based surrogate model for molecular dynamics (MD) simulations, which are the standard approach for studying catalytic mechanisms in biomolecules. Our focus is on proton-coupled electron transfer, a process that is central to energy metabolism in all domains of life. In humans, this reaction is catalyzed by protein complexes such as Complex I. Mutations in Complex I are associated with severe genetic disorders, including Leigh syndrome, a neurodegenerative disease with no current cure. Understanding how mutations affect the ability of this complex to catalyze such reactions is a critical step toward developing new diagnostic or therapeutic approaches. However, MD simulations are computationally expensive and impractical for high-throughput screening of thousands of mutants. By developing a generalizable and scalable AI surrogate, we aim to provide the scientific community with a resource-efficient tool to accelerate research in this area.