ArticleNature chemistry2020
Spontaneous drying of non-polar deep-cavity cavitand pockets in aqueous solution.
Article in Nature chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 32 papers.
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Who cites it
32 citing papers in PubMed, 64 citations in OpenAlex.
- Structure of Water in the First Hydration Shell of the Highly Hydrophobic Anthracene.The journal of physical chemistry. A · 2026Article
- Article
- A Synthetic Lectin for Glucuronate.ACS central science · 2025Article
- A Column Chromatography-Free Protocol for the Synthesis of Water-Soluble Cavitands.The Journal of organic chemistry · 2025Article
- Anion-Facilitated Hydrogen-Deuterium Exchange as a Tool to Probe Weak Anion-Protein Interactions Responsible for Hofmeister Effects.The journal of physical chemistry. B · 2025Article
- The Dependence of Hydrophobic Interactions on the Shape of Solute Surface.Molecules (Basel, Switzerland) · 2024Article
- Influence of HChemical science · 2024Article
- Assessing Weak Anion Binding to Small Peptides.The journal of physical chemistry. B · 2024Article
- An Affordable Topography-Based Protocol for Assigning a Residue's Character on a Hydropathy (PARCH) Scale.Journal of chemical theory and computation · 2024Article
- Gaussian and Non-Gaussian Solvent Density Fluctuations within Solute Cavities in a Water-like Solvent.Journal of chemical theory and computation · 2024Article
- The temperature-dependence of host-guest binding thermodynamics: experimental and simulation studies.Chemical science · 2023Article
- Accurate Host-Guest Binding Free Energies Using the AMOEBA Polarizable Force Field.Journal of chemical information and modeling · 2023Article
- Structural features of interfacial water predict the hydrophobicity of chemically heterogeneous surfaces.Chemical science · 2023Article
- An updated synthesis ofSupramolecular chemistry · 2023Article
- Learning the relationship between nanoscale chemical patterning and hydrophobicity.Proceedings of the National Academy of Sciences of the United States of America · 2022Article
- Megalo-Cavitands: Synthesis of Acridane[4]arenes and Formation of Large, Deep Cavitands for Selective C70 Uptake.Angewandte Chemie (International ed. in English) · 2022Article
- Molecular recognition of methylated amino acids and peptides by Pillar[6]MaxQ.Organic & biomolecular chemistry · 2022Article
- Purely Covalent Molecular Cages and Containers for Guest Encapsulation.Chemical reviews · 2022Review
- Microporous water with high gas solubilities.Nature · 2022Article
- On the Nature of Guest Complexation in Water: Triggered Wetting-Water-Mediated Binding.The journal of physical chemistry. B · 2022Article
Corrections and comments
- Commented on bySticky when dry.2020
Authors and funding
8 authors at 2 institutions in 1 country.
Funding
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 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.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.