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Proposing Institution

Assistant Professorship Computergestützte Biokatalyse,TUM
Project Manager

Prof. Dr. Ville Kaila
Lichtenbergstr. 4
85747 Garching
Complex I is the largest and most intricate respiratory enzyme. It couples the free energy released from quinone reduction to transfer protons across a biological membrane. Remarkably, the most distant proton channels are separated by ca. 200 Å from its active site for quinone reduction, that is, by distances an or-der of magnitude larger than those found in typical biological proton pumps. The recently resolved X-ray structures of both the bacterial and eukaryotic complex I have provided blueprints for understanding the function of this enzyme, but the molecular mechanism of its long-range energy conversion process re-mains unsolved. In this SuperMUC project, we employ large-scale atomistic molecular dynamics (MD) simulations and free energy calculations to study how the protonation, hydration state, and conforma-tional dynamics of complex I regulate the proton pumping activity. Our simulations mimic transient states along the pumping cycle and aim to establish a molecular picture on how the protonation signals propagate along the membrane domain of complex I.

Impressum, Conny Wendler