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Talk - Dr. Patricia Saura

Nov 28, 2022 | 05:00 PM - 06:30 PM

The SFB 1078 kindly invites you to the following colloquium talks:

1. Dr. Patricia Saura hosted by Prof. Joachim Heberle (FUB):

Title: Molecular principles of water-gated proton transfer reactions in cytochrome c oxidase

Cytochrome c oxidase (CcO) functions as the terminal electron acceptor in the respiratory chain, catalyzing the reduction of oxygen to water that couples to proton pumping across the membrane. However, the molecular principles of how CcO sorts protons along the pumping and chemical pathways, and how the proton uptake is regulated, remain poorly understood. In this talk, I will present our recent results on the molecular gating principles in proton transfer reactions in CcO. Using a combination of large-scale quantum chemical DFT calculations, hybrid quantum/classical (QM/MM) simulations, and molecular dynamics (MD) explorations, we show that redox reactions coupled to conformational changes generate oriented electric fields around the CcO active site that direct the protons along the chemical and pumping pathways. These principles apply similarly to proton transfer along the proton-conducting D- and K-channels. By combining our multiscale computational approach with biophysical and structural experiments, we also show that proton uptake via the K-channel is modulated by lipid interactions at regulatory sites that couple to key conformational changes at the K-channel entrance. Our mechanistic principles show distinct similarities with other energy converting enzyme complexes, suggesting that electric fields modulate catalysis in enzyme reactions, and the relevance of lipid interactions in bioenergetic complexes.

Time & Location

Nov 28, 2022 | 05:00 PM - 06:30 PM

Hörsaal B, FB Physik FUB, Arnimallee 14, 14195 Berlin