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. 2015 Aug 7;11(9):4377–4394. doi: 10.1021/acs.jctc.5b00405

Figure 1.

Figure 1

Structures of the host (left) and guest (right) molecules studied in this work. The protonation state used in this study is shown for each guest and reflects the dominant species under experimental conditions. Binding thermodynamic values were calculated for cucurbit[7]uril (CB7) with all guests except Hex and for β-cyclodextrin (βCD) with Hex.