Dresden 2026 – wissenschaftliches Programm
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DS: Fachverband Dünne Schichten
DS 18: Spins in Molecular Systems
DS 18.5: Vortrag
Donnerstag, 12. März 2026, 16:00–16:15, REC/C213
Exploring the Origins of Helical Bundle Stability and Their Role in the CISS Effect — •Faezeh Shabani1, Sibylle Gemming1, Georg Kuenze2, Paul Kluge2, and Florian Guenther3 — 1Technische Universität Chemnitz, Chemnitz, Germany — 2Universität Leipzig, Leipzig, Germany — 3Instituto de Geociências e Ciências Exatas, Universidade Estadual Paulista, Rio Claro, Brazil
Helical bundles provide a highly regular and tunable chiral environment, making them ideal model systems for investigating the principles of the CISS effect and exploring possibilities for generating electronic hyperpolarization through (super)helical geometries. Beyond their relevance to chiral-induced spin selectivity, helix bundles also play important roles in nature: they consist of two or more α-helices supercoiled around a central axis and function as essential structural motifs in many biological systems. In this talk, we explore these characteristics using DFTB+ calculations. This computational approach allows us to analyze the energetic origins of specific bundling motifs, assess the role of dispersion interactions, and ultimately understand why certain helix bundle architectures are favored in nature.
Keywords: Helical bundles; Proteins; DFTB+ simulations