Mechanism and Energetics of Proton Transfer in Biomolecular Complexes

• Applicant: Tomas Kubar, Ph.D.
• Subject Area: Theoretical Chemistry: Electronic Structure, Dynamics, Simulation
• Term: from 2018 to 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 404950277

The proton transfer is one of the key chemical reactions in bioenergetics. In this project, it is proposed to investigate in atomic detail two biophysical processes that rely on proton transfer. These are (i) the last step of the photocycle of the protein bacteriorhodopsin, and (ii) the proton leakage through a lipid bilayer caused by the antimicrobial peptide TisB. State-of-the-art computer simulation techniques will be employed and, wherever needed, further developed, implemented and validated. The necessary structural models will be generated and refined, and the relevant free energy profiles will be obtained and examined. On this basis, the relevant proton-transfer mechanisms will be resolved on the atomic level. Further, the amino acids and interactions between molecular components that are crucial for the function of the molecular complexes will be identified.

• DFG Programme: Research Grants