Figure 4.

Raw and corrected charging free energies are shown as a function of the box size for the different systems considered. (a) Raw ligand charging free energies ΔG_MD,PBC based on the MD simulations corresponding to the eight different systems (Table 1), displayed as a function of the box edge L. (b) Corresponding corrected charging free energies ΔG_MD,NBC. Top row: all systems. Bottom row: lig system only, also considering smaller box sizes and represented on a smaller free-energy scale. The corrected values are obtained by application of either the numerical (Eq. 10; solid lines) or the analytical (Eq. 11; crosses) correction scheme. In both cases, the correction relies on PB calculations with a probe-contact solvent-accessible surface based on a probe radius R_S = 0.14 nm (CTC(0.14)). The data are reported numerically in Table 2. A corresponding figure for R_S = 0.10 nm (CTC(0.10)) can be found in Figure S1 of the supplementary material.¹⁵⁴