Table I.

Binding Free Energy for the T4L cavities

Ligand	Δ Δ G rep	Δ Δ G dis	Δ Δ G elec	$\Delta \Delta G_{\mathrm{t}}^{\circ }+\Delta \Delta G_{\mathrm{r}}$	$\Delta G_{\text{bind}}^{\circ }$	Exp
L99A nonpolar site
benzene	−4.73	−7.43	0.69	5.42	−5.96	−5.19
phenol	−4.58	−8.19	4.35	7.55	−0.88	–
L99A/M102Q polar site
benzene	−4.37	−8.53	0.51	6.78	−5.61	–
phenol	−4.06	−9.74	−0.32	8.52	−5.64	−5.55