Figure 2.

Polar solvation free energies of the charged-inverted “bracelets”. Atomic structures of the N-bracelets are shown on the top horizontal axis, while the P-bracelets are shown at the bottom. Explicit solvent energies for three different water models ((a)TIP4P-Ew, (b)TIP3P, and (c)TIP5P-E) are denoted by red dots for N-bracelets and blue dots for P-bracelets. The corresponding CHA–GB energies are shown by the black triangles; the R_OH^z parameter that controls the propensity for CHA in CHA–GB, eq 5, is set to the value appropriate for the given explicit water model (Table 2).