Systematically designed polypeptides to explore the CISS effect ((2) B02)

• Subject Area: Biophysics ; Theoretical Chemistry: Electronic Structure, Dynamics, Simulation ; Theoretical Condensed Matter Physics
• Term: since 2023
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 514664767

Theoretical understanding the origin of the CISS (chiral induced spin selectivity) effect will improve our ability to exploit this phenomenon for technological applications. This theory-based project aims to systematically investigate the impact of structural and chemical parameters on the spin and charge polarization efficiency, here single chains and bundles of functionalized helical polypeptides. Modifications of length, helix twist, handedness, anchor groups and amino acid side chains are systematically introduced by computational structure-based design. Their impact on the molecule’s spin polarizing properties is determined by density functional transport calculations.

• DFG Programme: CRC/Transregios
• Subproject of: TRR 386: HYP*MOL – Hyperpolarization in molecular systems
• Applicant Institution: Universität Leipzig
• Project Heads: Professorin Dr. Sibylle Gemming; Dr. Georg Künze