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

Table 3

The mean residence time () and free energy () for the different atomic distributions of linear molecules with  Å,  kcal/mol, and p = 0.5. is the simulation time (1 ns).

	Å,  Å,; kcal/mol		Å,  Å,; kcal/mol
	(ps)	(kcal/mol)	(ps)	(kcal/mol)
(A)
(B)
(C)	3.7		3.0
(D)	3.5		2.7
(E)			2.2
(F)	10.4		2.0
(G)	3.8		2.0