ArticleJournal of chemical information and modeling2021
Modeling Kinetics and Thermodynamics of Guest Encapsulation into the [M
Article in Journal of chemical information and modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
12 citing papers in PubMed.
- Supramolecular Host-Guest Complexation Dynamics by Cost-Efficient Electronic Structure Methods.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Diels-Alder Reactions in [PdInorganic chemistry · 2026Article
- Guest Binding Mechanism of Polycyclic Aromatic Hydrocarbons by Au(I) Metallo-Tweezers Revealed by Computation.Inorganic chemistry · 2025Article
- HalogenatedRSC advances · 2025Article
- Supramolecular Catalyzed Cascade Reduction of Azaarenes Interrogated via Data Science.Journal of the American Chemical Society · 2024Article
- Article
- Picking the lock of coordination cage catalysis.Chemical science · 2023Review
- Catalysis by [GaChemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
- Reconstructing reactivity in dynamic host-guest systems at atomistic resolution: amide hydrolysis under confinement in the cavity of a coordination cage.Chemical science · 2022Article
- Computational Modeling of Supramolecular Metallo-organic Cages-Challenges and Opportunities.ACS catalysis · 2022Review
- Unlocking the computational design of metal-organic cages.Chemical communications (Cambridge, England) · 2022Review
- Origin of the Rate Acceleration in the C-C Reductive Elimination from Pt(IV)-complex in a [GaChemistry (Weinheim an der Bergstrasse, Germany) · 2021Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The encapsulation of molecular guests into supramolecular hosts is a complex molecular recognition process in which the guest displaces the solvent from the host cavity, while the host deforms to let the guest in. An atomistic description of the association would provide valuable insights on the physicochemical properties that guide it. This understanding may be used to design novel host assemblies with improved properties (i.e., affinities) toward a given class of guests. Molecular simulations may be conveniently used to model the association processes. It is thus of interest to establish efficient protocols to trace the encapsulation process and to predict the associated magnitudes Δ
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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.