Mechanism of Proton-Coupled Electron Transfer in Proteins

• Applicant: Tomas Kubar, Ph.D.
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: since 2018
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 404950277

The proton-coupled electron transfer (PCET) is one of the key chemical reactions in bioenergetics. In this project, it is proposed to investigate in atomic detail the PCET taking place between the subunits of the protein ribonucleotide reductase, which involves multiple amino-acid residues and occurs over a long distance. The dedicated computational framework under development in our laboratory will be finalized and optimized for PCET in biomolecular complexes. The necessary structural models will be generated on the basis of available experimental data and refined, and any amino acids possibly acting as additional PCET relays will be identified. The relevant free energy profiles will be generated and examined. On this basis, the PCET mechanisms in action will be resolved on the atomic level, providing also relevant thermodynamic and kinetic data.

• DFG Programme: Research Grants