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We employ Molecular Dynamics (MD) and Time-Dependent Density FunctionalTheory (TDDFT) to explore the fluorescence of Hydrogen-bonded dimer and trimerstructures of Cyclic FF (Phe- Phe) molecules. We show that in some of theseconfigurations a photon can induce either an \textit{intra}-molecular protontransfer, or an \textit{inter}-molecular proton transfer that can occur in theexcited S1 and S2 states. This proton transfer, taking place within theHydrogen bond, leads to a significant red-shift that can explain theexperimentally observed visible fluorescence in biological and bioinspiredpeptide nanostructures with a $\beta$-sheet biomolecular arrangement. Finally,we also show that such proton transfer is highly sensitive to the geometricalbonding of the dimers and trimers, and that it occurs only in specificconfigurations allowed by the formation of Hydrogen bonds.

Proton-transfer induced fluorescence in self assembled short peptides