Quantitative predictions of the energetics and dynamics of photo-induced charge-separation and electron transfer in heterogeneous environents, such as proteins or interfaces, remain a challenge and require account for (i) multiple time-scales, (ii) electronic structure of the open-shell species, and (ii) interaction between electronically important part of the system and the environment, including long-range electrostatic and polarization effects. We will present the results of computational studies of photo-induced elctron transfer in cryptochromes proteins, and will highlight the crucial role of polarization and long-range electrostatic effects in quantifying energetics and dynamics of the electron transfer. The methodological challenges and advances discussed are not only relevant for simulating biomolecular systems, but are of general importance for processes proceeding through charge transfer states, including photo-catalytic reactions.

Simulating charge separation and electron transfer in heterogenous environments: The case study of cryptochrome protein

256th National Meeting (2018)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.