ArticleThe journal of physical chemistry. B2017
HYDROPHOBE Challenge: A Joint Experimental and Computational Study on the Host-Guest Binding of Hydrocarbons to Cucurbiturils, Allowing Explicit Evaluation of Guest Hydration Free-Energy Contributions.
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Article in The journal of physical chemistry. B, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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21citing papers in PubMed
9.8field-weighted citation impact, top 2% of its field
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Who cites it
21 citing papers in PubMed, 89 citations in OpenAlex.
- Supramolecular Host-Guest Complexation Dynamics by Cost-Efficient Electronic Structure Methods.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Accurate prediction of cucurbituril binding affinities from guest molecular formulae.Chemical science · 2026Article
- pH- and microhydration-corrected DFT insights into cucurbit[7]uril host-guest thermodynamics: toward predictive models for drug inclusion.Journal of molecular modeling · 2025Article
- Thermodynamics of Water Displacement from Binding Sites and its Contributions to Supramolecular and Biomolecular Affinity.Angewandte Chemie (International ed. in English) · 2025Article
- Host-Guest Interactions of Cucurbit[7]uril with Nabumetone and Naproxen: Spectroscopic, Calorimetric, and DFT Studies in Aqueous Solution.Molecules (Basel, Switzerland) · 2025Article
- Regioselective Dimerization of Methylcyclopentadiene inside Cucurbit[7]uril.Chemistry (Weinheim an der Bergstrasse, Germany) · 2025Article
- Complexes between 2,2'-azobis(2-methylpropionamidine) dihydrochloride (AAPH) and cucurbit[RSC advances · 2024Article
- The Fe-MAN Challenge: Ferrates-Microkinetic Assessment of Numerical Quantum Chemistry.The journal of physical chemistry. A · 2024Article
- Supramolecular complexation of phenylephrine by cucurbit[7]uril in aqueous solution.RSC advances · 2024Article
- Distinction and Quantification of Noncovalent Dispersive and Hydrophobic Effects.Molecules (Basel, Switzerland) · 2024Review
- Dispersion Interactions in Condensed Phases and inside Molecular Containers.Accounts of chemical research · 2023Article
- The Role of Packing, Dispersion, Electrostatics, and Solvation in High-Affinity Complexes of Cucurbit[n]urils with Uncharged Polar Guests.Chemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
- Cucurbiturils mimicked by low polarizability solvents with pre-formed cavities: an empirical model to predict hydrocarbon selectivity.Chemical science · 2022Article
- Preparation, characterization, and biological activity study of thymoquinone-cucurbit[7]uril inclusion complex.RSC advances · 2022Article
- Sensory Perception of Non-Deuterated and Deuterated Organic Compounds.Chemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
- Probing Reversible Guest Binding with HyperpolarizedMolecules (Basel, Switzerland) · 2020Review
- Triptycene Walled Glycoluril Trimer: Synthesis and Recognition Properties.New journal of chemistry = Nouveau journal de chimie · 2020Article
- Preferential binding of unsaturated hydrocarbons in aryl-bisimidazolium·cucurbit[8]uril complexes furbishes evidence for small-molecule π-π interactions.Chemical science · 2019Article
- Modular supramolecular dimerization of optically tunable extended aryl viologens.Chemical science · 2019Article
- Applications of Cucurbiturils in Medicinal Chemistry and Chemical Biology.Frontiers in chemistry · 2019Review
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Authors and funding
12 authors at 4 institutions in 3 countries.
Khaleel I AssafDepartment of Life Sciences and Chemistry, Jacobs University Bremen , Campus Ring 1, 28759 Bremen, Germany.ORCID 0000-0003-4331-8492
Mara FloreaDepartment of Life Sciences and Chemistry, Jacobs University Bremen , Campus Ring 1, 28759 Bremen, Germany.
Jens AntonyMulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, University of Bonn , Beringstr. 4, D-53115 Bonn, Germany.
Niel M HenriksenSkaggs School of Pharmacy and Pharmaceutical Sciences, University of California at San Diego , 9500 Gilman Drive, MC 0736, La Jolla, California 92093-0736, United States.ORCID 0000-0002-7916-0757
Jian YinSkaggs School of Pharmacy and Pharmaceutical Sciences, University of California at San Diego , 9500 Gilman Drive, MC 0736, La Jolla, California 92093-0736, United States.
Andreas HansenMulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, University of Bonn , Beringstr. 4, D-53115 Bonn, Germany.
Zheng-Wang QuMulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, University of Bonn , Beringstr. 4, D-53115 Bonn, Germany.
Rebecca SureMulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, University of Bonn , Beringstr. 4, D-53115 Bonn, Germany.
Dieter KlapsteinDepartment of Chemistry, St. Francis Xavier University , P.O. Box 5000, Antigonish, Nova Scotia, Canada B2G 2W5.
Michael K GilsonSkaggs School of Pharmacy and Pharmaceutical Sciences, University of California at San Diego , 9500 Gilman Drive, MC 0736, La Jolla, California 92093-0736, United States.ORCID 0000-0002-3375-1738
Stefan GrimmeMulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, University of Bonn , Beringstr. 4, D-53115 Bonn, Germany.ORCID 0000-0002-5844-4371
Werner M NauDepartment of Life Sciences and Chemistry, Jacobs University Bremen , Campus Ring 1, 28759 Bremen, Germany.ORCID 0000-0002-7654-6232
University of Bonn · DEConstructor University · DEUniversity of Montana · USSt. Francis Xavier University · CA
Funding
THEORY AND MODELING OF NONCOVALENT BINDINGR01GM061300 · NIGMS · UNIVERSITY OF MD BIOTECHNOLOGY INSTITUTE · PI GILSON, MICHAEL K. · 2000 to 2021
$7.2MNIGMS NIH HHS R01 GM061300
Abstract
The host-guest complexation of hydrocarbons (22 guest molecules) with cucurbit[7]uril was investigated in aqueous solution using the indicator displacement strategy. The binding constants (10
Indexed as
Molecular Dynamics SimulationQuantum TheoryThermodynamicsBinding SitesCucurbit(n)urilsHydrocarbonsMacrocyclic CompoundsMolecular StructureWaterCucurbit(n)urilsHydrocarbonsMacrocyclic CompoundsWater
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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.