ArticleAngewandte Chemie (International ed. in English)2025
Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity.
Article in Angewandte Chemie (International ed. in English), 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- Supramolecular Allostery Achieves Tunable Luminescence Aromatic Bridged Phenothiazine Noncovalent Frameworks.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2026Article
- Accurate prediction of cucurbituril binding affinities from guest molecular formulae.Chemical science · 2026Article
- A Quadrupolar Fullerene Model System for Benchmarking Enhanced Sampling of Trapped Waters in Free Energy Calculations.The journal of physical chemistry. B · 2026Article
- Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity.Angewandte Chemie (International ed. in English) · 2025Article
- Advancing Binding Affinity Calculations: A Non-Equilibrium Simulations Approach for Calculation of Relative Binding Free Energies in Systems with Trapped Waters.Journal of chemical theory and computation · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
Abstract
The role of water displacement in noncovalent binding has been debated in the fields of supramolecular chemistry and drug design. We use molecular dynamics simulations of idealized host-guest systems to address the long-standing controversy of whether water is merely a bystander or an actual driver of noncovalent binding in aqueous solution. To isolate hydration effects, we consider a pseudo-hard-sphere guest binding to a series of cucurbit[8]uril-based macrocyclic host models whose energetic interactions with water vary widely. The computed free energy cost of displacing water from binding sites ranges from 0 to +37 kcal mol
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Registered trials
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