Figure 3.

Summary of MD simulation results for the 12-177 array titration by Mg²⁺ (A–D), CoHex³⁺ (E–H), and Spd³⁺ and Spm⁴⁺ (I and K). (A and E) Representative snapshots illustrating folding of the array at different stages of titration by (A) Mg²⁺ and (E) CoHex³⁺; numbers under the snapshots indicate the concentration of the bulk (first line) and average (second line) Mg²⁺ or CoHex³⁺ concentration. (B, F, and I) Radius of gyration, R_g; (C, G, and J) sedimentation coefficient, s_20,w; (D, H, and K) intensity of the maximum in the external tail-core RDF. In graphs B–D and F–H, data for the array with charged tails are drawn as solid circles and lines; similar results for the tailless array are shown as hollow points with dashed lines. In graphs B–D and F–K, the x axis is the bulk concentration of Mg²⁺ (B–D, C_Mg), CoHex³⁺ (F–H, C_Co), and Spd³⁺ or Spm⁴⁺ (I and K, C_Spd/C_Spm). Numerical values (s_20,w, R_g) and their dependencies on the average concentration of the oligocation are given in Table S5, Fig. S8, and Fig. S9.