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. 2020 Mar 4;60(3):1302–1316. doi: 10.1021/acs.jcim.9b00945

Figure 9.

Figure 9

(a) The host (H), the guest (G), and their “reduced” derivatives (H′ and G′); G′ is not caged by H′. (b) When G′ is not caged by H′, there might exist some host () and guest () models obtained from H and G by the constrained shift of their balls such that is not caged by . (c, d) Same as (a, b) except that G′ is caged by H′; in this case, any is also caged by .