ReviewACS catalysis2022
Computational Modeling of Supramolecular Metallo-organic Cages-Challenges and Opportunities.
Review in ACS catalysis, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 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.
The trial behind it
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Who cites it
21 citing papers in PubMed.
- Towards next generation enzyme mimics through local electric field control in organic cage catalysts.Chemical science · 2026Article
- Unbiased Structure Prediction of Sophisticated Cage Structures.Angewandte Chemie (International ed. in English) · 2026Article
- Supramolecular Host-Guest Complexation Dynamics by Cost-Efficient Electronic Structure Methods.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Development of an Automated Workflow for Screening the Assembly and Host-Guest Behavior of Metal-Organic Cages Towards Accelerated Discovery.Angewandte Chemie (International ed. in English) · 2025Article
- Solvent-Controlled Separation of Integratively Self-Sorted PdAngewandte Chemie (International ed. in English) · 2025Article
- Modelling ligand exchange in metal complexes with machine learning potentials.Faraday discussions · 2025Article
- Beyond symmetric self-assembly and effective molarity: unlocking functional enzyme mimics with robust organic cages.Beilstein journal of organic chemistry · 2025Article
- Reactivity Inside Molecular Flasks: Acceleration Modes and Types of Selectivity Obtainable.Angewandte Chemie (International ed. in English) · 2024Review
- Synthesis of a PdInternational journal of molecular sciences · 2024Article
- Supramolecular Catalyzed Cascade Reduction of Azaarenes Interrogated via Data Science.Journal of the American Chemical Society · 2024Article
- Article
- CageCavityCalc (Journal of chemical information and modeling · 2024Article
- Water-Soluble Molecular Cages for Biological Applications.Molecules (Basel, Switzerland) · 2024Review
- Systematic exploration of accessible topologies of cage moleculesChemical science · 2023Article
- Guest Encapsulation Alters the Thermodynamic Landscape of a Coordination Host.Journal of the American Chemical Society · 2023Article
- A porphyrin-based molecular cage guided by designed local-electric field is highly selective and efficient.Chemical science · 2023Article
- PyConSolv: A Python Package for Conformer Generation of (Metal-Containing) Systems in Explicit Solvent.Journal of chemical information and modeling · 2023Article
- Supramolecular Coordination Cages for Artificial Photosynthesis and Synthetic Photocatalysis.Chemical reviews · 2023Review
- Encapsulation Enhances the Catalytic Activity of C-N Coupling: Reaction Mechanism of a Cu(I)/Calix[8]arene Supramolecular Catalyst.ChemCatChem · 2022Article
- Helicate versus Mesocate in Quadruple-Stranded Lanthanide Cages: A Computational Insight.International journal of molecular sciences · 2022Article
Corrections and comments
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Self-assembled metallo-organic cages have emerged as promising biomimetic platforms that can encapsulate whole substrates akin to an enzyme active site. Extensive experimental work has enabled access to a variety of structures, with a few notable examples showing catalytic behavior. However, computational investigations of metallo-organic cages are scarce, not least due to the challenges associated with their modeling and the lack of accurate and efficient protocols to evaluate these systems. In this review, we discuss key molecular principles governing the design of functional metallo-organic cages, from the assembly of building blocks through binding and catalysis. For each of these processes, computational protocols will be reviewed, considering their inherent strengths and weaknesses. We will demonstrate that while each approach may have its own specific pitfalls, they can be a powerful tool for rationalizing experimental observables and to guide synthetic efforts. To illustrate this point, we present several examples where modeling has helped to elucidate fundamental principles behind molecular recognition and reactivity. We highlight the importance of combining computational and experimental efforts to speed up supramolecular catalyst design while reducing time and resources.
Identifiers
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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.