TABLE 3.

Calculated changes in Boltzmann-averaged energy components, configurational entropy, and standard free energy, for binding of benzene with cyclodextrins (kcal/mol)

	α-CD	β-CD	γ-CD
	−12.6	−11.8	−10.06
	−0.46	−0.17	−0.078
	−1.68	−1.73	−1.58
	3.33	3.64	3.59
−TΔSconfig	8.75	7.2	6.23
	0.73	0.021	0.43
(calc)	−1.96	−2.88	−1.47
	2.88	3.47	3.51

U_VDW, van der Waals energy; U_coul, Coulombic energy; W_np, nonpolar solvation energy term; W_elec, electrostatic solvation energy term; −TΔS_config, free-energy contribution from change in configurational entropy; U_val, sum of bond, angle, and torsional energies; computed free energy of binding; U_coul + W_elec, electrostatic energy (sum of Coulombic and electrostatic solvation terms).