(536c) Spontaneous Drying of Non-Polar Deep-Cavity Cavitand Pockets in Aqueous Solution
AIChE Annual Meeting
2020
2020 Virtual AIChE Annual Meeting
Computational Molecular Science and Engineering Forum
Forum Plenary: Computational Molecular Science and Engineering Forum Part 1 (Invited Talks)
Thursday, November 19, 2020 - 9:00am to 9:15am
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, 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 â which differ only in the presence and/or 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, which suggests new avenues to control guest complexation.