SKM 2023 – wissenschaftliches Programm

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BP: Fachverband Biologische Physik

BP 27: Computational Biophysics II

BP 27.7: Vortrag

Donnerstag, 30. März 2023, 16:45–17:00, BAR 0106

Theoretical investigations on enzyme-plasma interactions in the context of plasma-driven biocatalysis — •Hanna-Friederike Poggemann, Björn Kirchhoff, Timo Jacob, and Christoph Jung — Ulm University, Institute of Electrochemistry, D-89069 Ulm

Biocatalysis is an emerging field that has several advantages over classical catalysis. The use of enzymes as catalysts is not only more environmentally friendly, but also has potential to be more efficient than the conventional approach in industrial applications. Plasma-assisted biocatalysis is a specific subsection of this field, where a plasma source is used to provide a constant supply of the enzyme co-substrate H₂O₂ that drives the catalytic reaction. However, the use of plasma presents some challenges. The plasma species can alter the structure of the enzyme leading to changes in the catalytic reaction pathway or even deactivation of the enzyme. In a theoretical multiscale approach, we address the questions of how the plasma interacts with the enzyme and how this alters the catalytic reaction. To this end, we use reactive molecular dynamics simulations to investigate possible structural changes of the enzyme by plasma species. We also perform QM/MM hybrid simulations to further investigate the reaction pathway of the enzyme AaeUPO.