Electron tunneling and coupled proton transfer reactions in respiratory enzymes

ITQB- Seminar

Title: Electron tunneling and coupled proton transfer reactions in respiratory enzymes

Speaker: Alexei A. Stuchebrukhov

Affiliation: Department of Chemistry, University of California, USA

Host: António M. Baptista- Molecular Simulation

Abstract:

I will present our recent work [1,2] on electron tunneling in respriratory complex I (NADH dehidrogenase) and proton pumping mechanism of Cytochrome c oxidase (CcO). These enzymes are the entry and the terminal points of the electron transport chain in aerobic cells. Quantum nature of the basic energy convertion processes in cells and the electron and proton coupling are the major themes of the talk. I will discuss results of calculations that combined first principles DFT and continuum electrostatics to evaluate the energetics of the key energy generating steps in CcO. I will also present the ab initio method of tunneling currents for the description of electron tunneling in proteins. 

[1]  J. Quenneville, D. M. Popovic, A. A. Stuchebrukhov, Combined DFT/Electrostatic studies of  proton pumping mechanism in cytochrome c oxidase, in: Computational and Bioinorganic Chemistry, E. I. Solomon, R. B. King, R. A. Scott Eds, Wiley (2009).
[2] T. Hayashi, A. A. Stuchebrukhov, Electron tunneling in respiratory complex I, Proc. Nat. Acad. Sci. (USA), 107, 19157-19163 (2010).