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. 2022 Jan 10;13:102. doi: 10.1038/s41467-021-27655-0

Fig. 6. Helicity percentage as a function of helical propensity, peptide concentration, and average residue contact for the isolated peptide set (AMPs) and the TP-DB-stored peptides.

Fig. 6

a (Up) The helicity percentage (ranging from 0 to 1 in this figure) is plotted against the helical propensity for the 37 AMPs in the isolated peptide set. A relation—helicity percentage = 0.6942 + 0.067 helical_propensity—can be found with a correlation of 0.50. b (Middle) Helical propensity is plotted as a function of the peptide concentration and helical propensity for the 37 AMPs in an isolated peptide set. Conducting the linear regression, we can obtain a relation—helicity percentage = 0.744 − 0.03 concentration (in mM) + 0.065 helical_propensity with a Pearson’s correlation coefficient of 0.53 and an estimated error of 16.1%. If the 4 AMPs, namely, CM15, W3_p1, W3_p2, and W3_db5, examined in our CD study (Table 3 and Fig. 5) are added to the data, the regression gives a relation such that helicity percentage = 0.693 − 0.009 concentration (in mM) + 0.055 helical_propensity with a declined correlation of 0.45 and a 16.9% estimate error. c (Bottom) From the last 50 ns of 100 ns MD trajectories of 23 TP-DB-stored peptides containing no proline, we can derive that Helicity_Percentage = 0.597 − 0.037 × Avg. Res. Contact + 0.076 × Helical_Propensity with a correlation of 0.6, from which the estimated distribution of helicity% for the entire TP-DB can be derived (Supplementary Fig. 2d).