Systematically designed polypeptides to explore the CISS effect
Sibylle Gemming (Chemnitz University of Technology) / Georg Künze (Leipzig University)
B2 will establish quantitative structure-function relationships as a basis to control the CISS effect in designed peptide-based materials.
To this end, we will employ multi-scale numerical simulations to investigate the impact of structural and chemical parameters on the spin and charge polarization efficiency of molecular spin filters, here single chains and bundles of functionalized helical polypeptides.
This project will establish in-silico scouting for nano-scale spin-tranport structures, thus greatly reduce synthetic efforts and reach out for naturally occuring as well as specifically designed structures.