ReviewChemical communications (Cambridge, England)2022
Unlocking the computational design of metal-organic cages.
Review in Chemical communications (Cambridge, England), 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 22 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
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
22 citing papers in PubMed.
- Unbiased Structure Prediction of Sophisticated Cage Structures.Angewandte Chemie (International ed. in English) · 2026Article
- Inverse Design of Metal-Organic Polyhedra through Molecular Fragmentation and Evolutionary Optimisation.Journal of chemical information and modeling · 2026Article
- Computational Workflow to Unravel the Structural Dynamics of Supramolecular Metallacages in Solution.Journal of chemical theory and computation · 2025Article
- Encapsulation of reactive species within metal-organic cages.Chemical science · 2025Review
- Tuning Connectivity in a Three-Component Assembly of Metal-Organic Cage-Cross-Linked Polymer Networks.Macromolecules · 2025Article
- Light-Driven Ratchet Mechanism Accelerates Regioselective Metal-Cation Exchange in a Heterobimetallic Helicate.Angewandte Chemie (International ed. in English) · 2025Article
- 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
- Beyond symmetric self-assembly and effective molarity: unlocking functional enzyme mimics with robust organic cages.Beilstein journal of organic chemistry · 2025Article
- Article
- Structural Transformations of Metal-Organic Cages through Tetrazine-Alkene Reactivity.Journal of the American Chemical Society · 2024Article
- Design and Synthesis of Red-Absorbing Fluoran Leuco Dyes Supported by Computational Screening.ACS omega · 2024Article
- A pair of conjoined trinuclear sub-frameworks in a pentanuclear double-cavity discrete coordination cage.Chemical science · 2024Article
- Water-Soluble Molecular Cages for Biological Applications.Molecules (Basel, Switzerland) · 2024Review
- MACE: Automated Assessment of Stereochemistry of Transition Metal Complexes and Its Applications in Computational Catalysis.Journal of chemical theory and computation · 2024Article
- 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
- Exposing Mechanisms for Defect Clearance in Supramolecular Self-Assembly: Palladium-Pyridine Coordination Revisited.Inorganic chemistry · 2023Article
- Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks.Chemistry (Weinheim an der Bergstrasse, Germany) · 2023Article
- Computational modeling to assist in the discovery of supramolecular materials.Annals of the New York Academy of Sciences · 2022Review
- Catalysis by [GaChemistry (Weinheim an der Bergstrasse, Germany) · 2022Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Metal-organic cages are macrocyclic structures that can possess an intrinsic void that can hold molecules for encapsulation, adsorption, sensing, and catalysis applications. As metal-organic cages may be comprised from nearly any combination of organic and metal-containing components, cages can form with diverse shapes and sizes, allowing for tuning toward targeted properties. Therefore, their near-infinite design space is almost impossible to explore through experimentation alone and computational design can play a crucial role in exploring new systems. Although high-throughput computational design and screening workflows have long been known as powerful tools in drug and materials discovery, their application in exploring metal-organic cages is more recent. We show examples of structure prediction and host-guest/catalytic property evaluation of metal-organic cages. These examples are facilitated by advances in methods that handle metal-containing systems with improved accuracy and are the beginning of the development of automated cage design workflows. We finally outline a scope for how high-throughput computational methods can assist and drive experimental decisions as the field pushes toward functional and complex metal-organic cages. In particular, we highlight the importance of considering realistic, flexible systems.
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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.