Spontaneous drying of non-polar deep-cavity cavitand pockets in aqueous solution.

ABSTRACT: 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 and/or position of the methyl groups that encircle t

SUBMITTER: Barnett JW 

PROVIDER: S-EPMC8170693 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature