As the amide modes are specifically sensitive to hydrogen bonding with water, we also recalculated the 20 IR, Raman and ROA spectra including microsolvation by taking the water molecules that are hydrogen bonded to the peptide amide groups in the respective MD snap shots explicitly into account. These weighted averages of the calculated spectra are shown in Figure (orange; top panel), compared to the spectra that were calculated only with the implicit solvent model (blue; top panel). In Figure , the individual calculated spectra with explicit solvation are compared to the implicit calculations. All the amide band shapes and positions are influenced by the microsolvation, as described in literature. Yet, as the water molecules are explicitly calculated with DFT (peptide and water molecules are the QM system), also the spectroscopically active modes of the explicit water molecules are included.