Fig. 4.

The cycle used for computing the classical binding free energy. The guest bound-state is designated as GH, whereas the guest free in solution (or rather, infinitely seperated from the host) is labeled as G+H. The term “off” is used to indicate the deactivation of non-bonded (e.g., electrostatic and van der Waals) interactions on the guest compound. Subscripts ”restr” denotes a restraining potential is active, and “restr off” refers to the deactivation of the restraining potential . See Eq. 2 for a summary equation