Binding free energy of β-CD/o-NP and β-CD/p-NP complexes^a.

Host	Guest	Pose	ΔGvdw (kcal mol−1)	ΔGele (kcal mol−1)	ΔGpol (kcal mol−1)	ΔGapol (kcal mol−1)	ΔGbind (kcal mol−1)
β-CD	o-NP	1	−20.5390	−2.5308	7.6752	−2.1990	−17.5936
		2	−18.9611	−3.8562	8.5227	−2.2438	−16.5384
		3	−20.7589	−0.7602	6.5749	−2.1896	−17.1338
	p-NP	1	−19.9659	−2.0028	7.7360	−2.3458	−16.5785

^aΔG_vdw: van der Waals contribution; ΔG_ele: electrostatic contribution; ΔG_pol: polar solvation contribution; ΔG_apol: nonpolar solvation contribution; ΔG_bind: binding free energy; ΔG_bind = ΔG_vdw + ΔG_ele + ΔG_pol + ΔG_apol.