Automated rational design of metal-organic polyhedra
Metal-organic polyhedra (MOPs) are hybrid organic-inorganic nanomolecules, whose rational design depends on harmonious consideration of chemical complementarity and spatial compatibility between two or more types of chemical building units (CBUs). In this work, we apply knowledge engineering technol...
| Main Authors: | , , , , , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2022
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| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/163532 |
| _version_ | 1811679178089562112 |
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| author | Kondinski, Aleksandar Menon, Angiras Nurkowski, Daniel Farazi, Feroz Mosbach, Sebastian Akroyd, Jethro Kraft, Markus |
| author2 | School of Chemical and Biomedical Engineering |
| author_facet | School of Chemical and Biomedical Engineering Kondinski, Aleksandar Menon, Angiras Nurkowski, Daniel Farazi, Feroz Mosbach, Sebastian Akroyd, Jethro Kraft, Markus |
| author_sort | Kondinski, Aleksandar |
| collection | NTU |
| description | Metal-organic polyhedra (MOPs) are hybrid organic-inorganic nanomolecules, whose rational design depends on harmonious consideration of chemical complementarity and spatial compatibility between two or more types of chemical building units (CBUs). In this work, we apply knowledge engineering technology to automate the derivation of MOP formulations based on existing knowledge. For this purpose we have (i) curated relevant MOP and CBU data; (ii) developed an assembly model concept that embeds rules in the MOP construction; (iii) developed an OntoMOPs ontology that defines MOPs and their key properties; (iv) input agents that populate The World Avatar (TWA) knowledge graph; and (v) input agents that, using information from TWA, derive a list of new constructible MOPs. Our result provides rapid and automated instantiation of MOPs in TWA and unveils the immediate chemical space of known MOPs, thus shedding light on new MOP targets for future investigations. |
| first_indexed | 2024-10-01T03:05:01Z |
| format | Journal Article |
| id | ntu-10356/163532 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T03:05:01Z |
| publishDate | 2022 |
| record_format | dspace |
| spelling | ntu-10356/1635322023-12-29T06:46:06Z Automated rational design of metal-organic polyhedra Kondinski, Aleksandar Menon, Angiras Nurkowski, Daniel Farazi, Feroz Mosbach, Sebastian Akroyd, Jethro Kraft, Markus School of Chemical and Biomedical Engineering The Cambridge Centre for Advanced Research and Education in Singapore Engineering::Chemical engineering Reticular Chemistry Knowledge Graph Metal-organic polyhedra (MOPs) are hybrid organic-inorganic nanomolecules, whose rational design depends on harmonious consideration of chemical complementarity and spatial compatibility between two or more types of chemical building units (CBUs). In this work, we apply knowledge engineering technology to automate the derivation of MOP formulations based on existing knowledge. For this purpose we have (i) curated relevant MOP and CBU data; (ii) developed an assembly model concept that embeds rules in the MOP construction; (iii) developed an OntoMOPs ontology that defines MOPs and their key properties; (iv) input agents that populate The World Avatar (TWA) knowledge graph; and (v) input agents that, using information from TWA, derive a list of new constructible MOPs. Our result provides rapid and automated instantiation of MOPs in TWA and unveils the immediate chemical space of known MOPs, thus shedding light on new MOP targets for future investigations. National Research Foundation (NRF) Published version This research was supported by the National Research Foundation, Prime Minister's O ffice, Singapore under its Campus for Research Excellence and Technological Enterprise (CREATE) program. The authors are grateful to the UK Engineering and Physical Sciences Research Council (EPSRC, Grant Number: EP/R029369/1) and ARCHER for fi nancial and computational support as a part of their funding to the UK Consortium on Turbulent Reacting Flows ( www.ukctrf.com ) . AK and MK thank the Humboldt Foundation (Berlin, Germany) and the Isaac Newtwon Trust (Cambridge, UK) for the Feodor Lynen Fellowship. 2022-12-08T06:11:36Z 2022-12-08T06:11:36Z 2022 Journal Article Kondinski, A., Menon, A., Nurkowski, D., Farazi, F., Mosbach, S., Akroyd, J. & Kraft, M. (2022). Automated rational design of metal-organic polyhedra. Journal of the American Chemical Society, 144(26), 11713-11728. https://dx.doi.org/10.1021/jacs.2c03402 0002-7863 https://hdl.handle.net/10356/163532 10.1021/jacs.2c03402 35731954 2-s2.0-85134360402 26 144 11713 11728 en Journal of the American Chemical Society © 2022 The Authors. Published by American Chemical Society. This is an open-access article distributed under the terms of the Creative Commons Attribution License. application/pdf |
| spellingShingle | Engineering::Chemical engineering Reticular Chemistry Knowledge Graph Kondinski, Aleksandar Menon, Angiras Nurkowski, Daniel Farazi, Feroz Mosbach, Sebastian Akroyd, Jethro Kraft, Markus Automated rational design of metal-organic polyhedra |
| title | Automated rational design of metal-organic polyhedra |
| title_full | Automated rational design of metal-organic polyhedra |
| title_fullStr | Automated rational design of metal-organic polyhedra |
| title_full_unstemmed | Automated rational design of metal-organic polyhedra |
| title_short | Automated rational design of metal-organic polyhedra |
| title_sort | automated rational design of metal organic polyhedra |
| topic | Engineering::Chemical engineering Reticular Chemistry Knowledge Graph |
| url | https://hdl.handle.net/10356/163532 |
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