Figure 7.

Energy contributions to the binding energy of the MUP-I protein to a series of aliphatic alcohols as a function of the chain length, calculated with the implicit solvent model (E_elec given by eq 10; E_vdw by eq 4, and E_hydr is the cavity-formation energy). (A) Uncorrected dispersion energy ( $E_{\mathit{vdw}}=E_{\mathit{vdw}}^0$ in eq 4); and (B) solvent-dispersion corrected energy ( $E_{\mathit{vdw}}=E_{\mathit{vdw}}^0+V_{\mathit{disp}}$). The structures of the complexes are taken from the PDB; accession codes 1znd, 1zne, 1zng, 1znh, 1znk, 1znl, for pentan-, hexan-, heptan-, octan-, nonan-, and decan-1-ol, respectively. The experimental binding enthalpy²⁶ (ΔH_exp) is also shown (ITC data for decan-1-ol not available). Binding is dominated by dispersive forces, as determined by the extent of sub-optimal hydration of the binding pocket.