Spontaneous drying of non-polar deep-cavity cavitand pockets in aqueous solution
Autor: | Joshua A. Long, Thong Nguyen, Henry S. Ashbaugh, Bruce C. Gibb, J. Wesley Barnett, Matthew R. Sullivan, Dor Ben-Amotz, Du Tang |
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Rok vydání: | 2019 |
Předmět: |
Protein Conformation
General Chemical Engineering Supramolecular chemistry Molecular Dynamics Simulation 010402 general chemistry 01 natural sciences Article symbols.namesake Molecular dynamics Protein structure Ethers Cyclic Aqueous solution 010405 organic chemistry Chemistry Cavitand Proteins Water General Chemistry Resorcinols 0104 chemical sciences Solutions Models Chemical Chemical physics symbols Solvents Wettability Thermodynamics Non polar Wetting van der Waals force |
Zdroj: | Nat Chem |
ISSN: | 1755-4349 |
Popis: | 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 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. |
Databáze: | OpenAIRE |
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