Figure 6.

Long-range water-exclusion effects on the self-energy (upper panel) and interaction-energy (lower) terms of the total electrostatic energy E_e in the SCPISM [cf. Eq.(13)]. Decoys are generated from the crystal structure by heating. Characteristic lengths σ and σ′ are defined in Eq.(13) and Eq.(16). The limits σ → ∞ and σ′ → ∞ means that only short-range water-exclusion effects are accounted through Eq.(8) (original electrostatic description in the SCPISM^36,37). HB energies are based on systematic PMF calculations in explicit water⁶⁹. ΔE’s are energy differences between the fully-dissociated and the native complexes, i.e., binding energies). The right balance between σ and σ′ can be obtained from experimental binding energies or dissociation constants.