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Unlocking the computational design of metal–organic cages

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...

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Detalles Bibliográficos
Autores principales: Tarzia, Andrew, Jelfs, Kim E.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: The Royal Society of Chemistry 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8932387/
https://www.ncbi.nlm.nih.gov/pubmed/35229861
http://dx.doi.org/10.1039/d2cc00532h
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author Tarzia, Andrew
Jelfs, Kim E.
author_facet Tarzia, Andrew
Jelfs, Kim E.
author_sort Tarzia, Andrew
collection PubMed
description 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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spelling pubmed-89323872022-04-11 Unlocking the computational design of metal–organic cages Tarzia, Andrew Jelfs, Kim E. Chem Commun (Camb) Chemistry 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. The Royal Society of Chemistry 2022-02-25 /pmc/articles/PMC8932387/ /pubmed/35229861 http://dx.doi.org/10.1039/d2cc00532h Text en This journal is © The Royal Society of Chemistry https://creativecommons.org/licenses/by/3.0/
spellingShingle Chemistry
Tarzia, Andrew
Jelfs, Kim E.
Unlocking the computational design of metal–organic cages
title Unlocking the computational design of metal–organic cages
title_full Unlocking the computational design of metal–organic cages
title_fullStr Unlocking the computational design of metal–organic cages
title_full_unstemmed Unlocking the computational design of metal–organic cages
title_short Unlocking the computational design of metal–organic cages
title_sort unlocking the computational design of metal–organic cages
topic Chemistry
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8932387/
https://www.ncbi.nlm.nih.gov/pubmed/35229861
http://dx.doi.org/10.1039/d2cc00532h
work_keys_str_mv AT tarziaandrew unlockingthecomputationaldesignofmetalorganiccages
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