Reaction Pathways That Promote Electron-Proton and Proton-Proton Coupling in Bacterial ba 3 Cytochrome C Oxidase

Le résumé fourni par la source

Cytochrome c Oxidase (CcO) is the terminal electron acceptor of the electron transport chain in mitochondria and in aerobic bacteria. Electrons, protons and molecular oxygen interact in the enzyme via an asynchronous mechanism over the catalytic cycle, producing charge separation and driving proton pumping across the inner membrane. How the geometric, electronic, and energetic changes within this reaction cycle are effectively utilized for charge separation and proton pumping involves problems only partly solved. Using quantum chemistry (Density Functional Theory, DFT) along with Molecular Dynamics (MD), we have explored reaction pathways in bacterial ba 3 Class CcO from Thermus thermophilus . In this talk, we will focus particularly on two critical segments of the catalytic cycle controlling different pathways of the chemical and vector protons. Comparing DFT predictions with available spectroscopic data and reaction kinetics helps to both test and refine our knowledge of these pathways. This work also provides a basis for further quantum chemical analysis based on DFT, MD, and molecular logic.

Ce résumé expose les affirmations des auteurs. BNTIC ne l’interprète pas comme une validation indépendante des résultats.