Abstract 

Redox reactions and charge-transfer processes in proteins play a key role in various critical biological functions, such as photosynthesis and respiration. Theoretical description of such processes requires proper account for protein structure dynamical fluctuations, specific short- range and long-range electrostatic interactions. This talk discusses the computational approaches for characterization of redox and charge-transfer processes in biological macromolecules: from qualitative predictions of charge transfer pathways to advanced computational approaches that yield accurate observables, such as redox potentials or charge

transfer rates. In this seminar, we introduce eMap software [1] that enables identification of efficient electron transfer pathways in proteins based on their crystal structure (https://emap.bu.edu) and present several case studies. We further suggest a computational protocol that relies on polarizable embedding QM/MM simulations and yields accurate energies of charge-transfer states and redox potentials [2-3]. The performance of the method is demonstrated on several systems, including a cryptochrome protein and a cytochrome c-peroxidase.