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. Author manuscript; available in PMC: 2014 Aug 19.
Published in final edited form as: J Chem Theory Comput. 2013 Jul 9;9(7):3136–3150. doi: 10.1021/ct400003r

Figure 3.

Figure 3

Thermodynamic cycle describing the binding of host-guest systems. H and G are the host and guest in the unbound state. (HG)* represents a state where the host and guest have been reorganized into their respective bound conformational ensembles with their interactions are turned off. HG represents the host+guest complex where the interactions between the host and the guest have been turned on.