Figure 8.
Free energy profiles and evolution of the binding free energy, ΔGb, changing the x* frame for the CB8-G6 (a and b) and the CB8-G8 (c and d) systems. For CB8-G6, the x* frame corresponds to the first inflection point encountered moving from the bound state (b, point B). In the PMF (a), it identifies the first energy barrier. For CB8-G8, because only one inflection point (d, point F) is observed between the bound (d, point E) and unbound (d, point G) states of the system, the x* frame is fixed between the two well-defined inflection points (d, points E and F). In this case, in the PMF (c), the x* frame corresponds to a not-sampled intermediate state between the lowest energy minimum (bound state) and the plateau corresponding to the solvated state of the system.