Despite these minor deviations, our QM/MMPol approach predicts very well the peptide's CD spectroscopic fingerprint by computing an ensemble-average over thousands of individual conformers. However, the employed method is computationally rather expensive, and further improvements in its accuracy would make the calculation of such a large number of spectra impossible in practice. One can therefore wonder if, even in a preferentially disordered ensemble, there is a limited subset of conformers that can be chosen and averaged to obtain a simulated spectrum close enough to that of the full ensemble. The central structures of the first twenty most populated clusters might be a good choice, because they are spread evenly in the conformational phase space, Fig .