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Talk by Prof. Dr. Lars Schäfer

Title: "Probing the Chemomechanics of Membrane Bound Biomolecular Machines with Molecular Simulations"
Occasion: Gesellschaft deutscher Chemiker - Seminar
Start: 13.05.2025 4:15 pm
Location: CellNanOs, 38/201

About the speaker: Prof. Dr. Lars Schäfer conducts research at the Department of Theoretical Chemistry, Molecular Simulation at the Ruhr-Universität Bochum.

The central theme of the talk is how small scale chemical reactions, which involve the making and breaking of chemical bonds, are coupled to large conformational changes that are linked to the biological functions of proteins.
As a prime example, we will discuss ATP binding cassette ( transporters, a class of membrane proteins that translocate substrate molecules across biological membranes by chemomechanically coupling ATP binding and hydrolysis in the nucleotide binding domains to large scale conformational changes of the transmembrane domains Despite recent progress in the determination of high resolution structures of substrate bound ABC exporters, the inherently dynamic mechanism of substrate transport remained unclear at the atomic level.
We combined atomistic molecular dynamics ( simulations and hybrid quantum mechanics/molecular mechanics (QM/ simulations to reveal the atomic level mechanisms of how the ATP related “power stroke” ultimately leads to the conformational changes of the transporter that drive substrate translocation across the membrane Analogies to the chemomechanics of other ATP powered biomolecular machines will be discussed.