Table 3: Binding, van der Waals, and electrostatic energies with selected components at the minimum binding energy (global) for Oxy, Cin, and Oct through two rims of -CD.

Approach typeGlobal minimum position
Kcal/mol

Kcal/mol

Kcal/mol

Oxy phenyl (C*) wide rim0
Oxy phenyl (C*) narrow rim1
Oxy phenyl (C●) wide rim2
Oxy phenyl (C●) narrow rim1
Cin phenyl (C*) wide rim3
Cin phenyl (C*) narrow rim1
Cin hexyl (C●) wide rim1
Cin hexyl (C●) narrow rim1
Oct phenyl (C*) wide rim6
Oct phenyl (C*) narrow rim5
Oct phenyl (C●) wide rim6
Oct phenyl (C●) narrow rim5
Oct hexyl (C) wide rim2
Oct hexyl (C) narrow rim3