Fig. 11. MD simulations and spectral calculations on self-assembled self-replicating peptide macrocycles. (a) Chiral fiber nanostructure from MD simulations. Peptide chains are indicated as ribbons. (b) Macrocycle chemical structure. (c) Experimental and calculated linear infrared spectra of the fiber. (d) Experimental and calculated UV/Vis spectra of the fiber. The location of the transition dipoles for each of the calculated bands are indicated by the insets. (e) Experimental and calculated supramolecular CD spectra of the fiber. Figure adapted from ref. 51.
