Molecular Dynamics Study of the Factors Influencing the β-Cyclodextrin Inclusion Complex Formation of the Isomers of Linear Molecules

Table 4

The preferential configuration of the guest for linear molecules with Å, kcal/mol, Å, kcal/mol, the ratio of each pair p = 0.5, and different atomic distributions.

	Å				Å
	(Å)	(Å)	(Å)		(Å)	(Å)	(Å)
(A)			2.0	10.5°			1.5	13.5°
(B)	0.0	0.0		37.5°		0.0		45.5°
(E)	1.2	0.0	2.4	18.3°	—	—	—	—