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This research aims to quantify the energy costs associated with placing a carboxylate group in a hydrophobic pocket of calix[4]pyrrole in water.

Quantifying Carboxylate Burial in Synthetic Hydrophobic Pockets in Water

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Randomized trial quantifies free-energy penalty for carboxylate burial in synthetic pockets, suggesting hydration effects influence binding dynamics.

This research aims to quantify the energy costs associated with placing a carboxylate group in a hydrophobic pocket of calix[4]pyrrole in water.
Used isothermal titration calorimetry and pairwise competitive experiments to study calix[4]pyrrole complexes.
Monitored binding interactions through proton nuclear magnetic resonance spectroscopy.
Employed density functional theory calculations to determine guest binding geometries.
Repulsive interactions due to carboxylate substitution ranged from +1.3 to +3.0 kcal·mol −1 based on location.
Complete desolvation of a carboxylate in water is estimated to be greater than 8 kcal·mol −1.
Water molecules significantly penetrate the hydrophobic pocket, creating a polar microenvironment.

Valencia et al. (2026) studied this question.

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View Full Paper

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Authors

Randomized trial quantifies free-energy penalty for carboxylate burial in synthetic pockets, suggesting hydration effects influence binding dynamics.

This research aims to quantify the energy costs associated with placing a carboxylate group in a hydrophobic pocket of calix[4]pyrrole in water.
Used isothermal titration calorimetry and pairwise competitive experiments to study calix[4]pyrrole complexes.
Monitored binding interactions through proton nuclear magnetic resonance spectroscopy.
Employed density functional theory calculations to determine guest binding geometries.
Repulsive interactions due to carboxylate substitution ranged from +1.3 to +3.0 kcal·mol −1 based on location.
Complete desolvation of a carboxylate in water is estimated to be greater than 8 kcal·mol −1.
Water molecules significantly penetrate the hydrophobic pocket, creating a polar microenvironment.

Valencia et al. (2026) studied this question.

View Full Paper

Ask AI

Bookmark