Quantum chemical study of the operating mechanism of the light protection protein dodecin

• Applicant: Professor Dr. Andreas Dreuw
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Biophysics
• Term: from 2016 to 2020
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 319193282

Dodecin is a structurally well characterized protein that binds flavin dimers sandwiched between two tryptophane amino acids. Its function is their storage and protection against photo-damage. Recent experimental findings have demonstrated that the operating mechanism involves electron as well as proton transfer processes, which help to quench excited flavins and thereby to convert the excitation energy into harmless heat. Although first hints on the components of the mechanism are given, its details remain elusive. It is thus the aim of this project to elucidate its details using modern state-of-the-art quantum chemical methods comprising self-developed approaches based on the algebraic-diagrammatic construction scheme for the polarization propagator and time-dependent density functional theory. However, also all available methods shall be used if necessary. Particular emphasis will be put on the correct modelling of environmental influences. Alongside its fundamental importance, photo-reactive enzymes are extremely well designed for their purpose whether it is light protection or light harvesting. Understanding the sources of this efficient biological design will assist in the development of superior man-made photo-active devices such as solar cells and light-emitting diodes.

• DFG Programme: Research Grants