Figure 7: Comparison of results obtained using $q$-canonical sampling (green), unshifted ${\text{pK}}_{\text{a}}$ values that nevertheless use all of the thermodynamically relevant charge microstates (green), and fixed charge models (black).

The top row shows how the ensemble-averaged helical propensities, quantified as probabilities, vary with pH for the ${\text{E}}_{\text{4}}{\text{K}}_{\text{4}}$ system (left) vs. the NTL9_12–23 system (right). The bottom row shows a similar comparative analysis for the ensemble-averaged radii of gyration.