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There are many open questions regarding the hydration of solvent-exposed, non-polar tracts and pockets in proteins. Although water is predicted to de-wet purely repulsive surfaces and evacuate crevices, the extent of de-wetting is unclear when ubiquitous van der Waals interactions are in play. The structural simplicity of synthetic supramolecular hosts imbues them with considerable potential to address this issue. To this end, here we detail a combination of densimetry and molecular dynamics simulations of three cavitands, coupled with calorimetric studies of their complexes with short-chain carboxylates. Our results reveal the range of wettability possible within the ostensibly identical cavitand pockets — which differ only in the presence/position of the methyl groups that encircle the portal to their non-polar pockets. The results demonstrate the ability of macrocycles to template water cavitation within their binding sites and show how the orientation of methyl groups can trigger the drying of non-polar pockets in liquid water, suggesting new avenues to control guest complexation.more » « less
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We describe the use of a supramolecular nano-capsule for selective protection of cis - and trans -C18 mono-unsaturated fatty-acid esters. In contrast to earlier studies revealing that protection of smaller esters is dictated by affinity, protection of these larger esters was found to be dependent on the packing motif of the guest.more » « less