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However, whether a relatively universal MOF carrier can support diverse enzymatic reactions remains unclear. Herein, we systematically evaluated 120 MOF\u2013enzyme\u2013substrate combinations using ten representative MOFs, three hydrolases (CRL, CALB, and BsEst), and four ester substrates, and then extended the identified carriers to three additional enzymes spanning catalase, oxidase, and protease reactions (GOx, Typ, and BlCAT), examining each with a single substrate. Overall, UiO-66 and UiO-66-NH2 showed the most consistently favorable relative apparent activity. Among the selected materials, UiO-66 and UiO-66-NH2 emerged as universal carriers, enhancing catalytic activity by up to 1.6-fold compared with free enzymes under harsh conditions, including elevated temperatures, pH 3.5\u201310.5, and the presence of toxic molecules. Molecular dynamics simulations combined with the analysis of 45 structural, solvation, and energetic descriptors revealed two key mechanisms underlying the superior performance of Enzyme\/UiO-66(\u2013NH2) systems: preservation of internal hydrogen-bond networks in both substrate-bound and substrate-free states, and framework-assisted substrate enrichment near active sites through enhanced adsorption. This work provides molecular insights into MOF\u2013enzyme\u2013substrate interactions and establishes potentially transferable design principles for the MOF-mediated immobilization of other enzymes.<\/jats:p>","DOI":"10.1021\/acsami.6c13209","type":"journal-article","created":{"date-parts":[[2026,9,15]],"date-time":"2026-09-15T13:02:17Z","timestamp":1789477337000},"page":"52110-52126","source":"Crossref","is-referenced-by-count":0,"title":["Decoding MOF\u2013Enzyme\u2013Substrate Compatibility for Universal Biocatalyst Immobilization"],"prefix":"10.1021","volume":"18","author":[{"given":"Xiufeng","family":"Wang","sequence":"first","affiliation":[{"name":"Bingwen School of Agriculture, School of Food Science and Pharmaceutical Engineering, Nanjing Normal University , , ,","place":["Nanjing, China, 210097"]},{"name":"Nanjing Normal University , , ,","place":["Nanjing, China, 210097"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Bo","family":"Zhou","sequence":"additional","affiliation":[{"name":"Bingwen School of Agriculture, School of Food Science and Pharmaceutical Engineering, Nanjing Normal University , , ,","place":["Nanjing, China, 210097"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yuhan","family":"Huang","sequence":"additional","affiliation":[{"name":"Bingwen School of Agriculture, School of Food Science and Pharmaceutical Engineering, Nanjing Normal University , , ,","place":["Nanjing, China, 210097"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaoyu","family":"Wang","sequence":"additional","affiliation":[{"name":"Bingwen School of Agriculture, School of Food Science and Pharmaceutical Engineering, Nanjing Normal University , , ,","place":["Nanjing, China, 210097"]},{"name":"Nanjing Normal University , , ,","place":["Nanjing, China, 210097"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shuping","family":"Xu","sequence":"additional","affiliation":[{"name":"Bingwen School of Agriculture, School of Food Science and Pharmaceutical Engineering, Nanjing Normal University , , ,","place":["Nanjing, China, 210097"]},{"name":"Nanjing Normal University , , ,","place":["Nanjing, China, 210097"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Moyan","family":"Li","sequence":"additional","affiliation":[{"name":"Bingwen School of Agriculture, School of Food Science and Pharmaceutical Engineering, Nanjing Normal University , , ,","place":["Nanjing, China, 210097"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shirui","family":"Wang","sequence":"additional","affiliation":[{"name":"Bingwen School of Agriculture, School of Food Science and Pharmaceutical Engineering, Nanjing Normal University , , ,","place":["Nanjing, China, 210097"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sizhuo","family":"Yang","sequence":"additional","affiliation":[{"name":"Nanjing Normal University , , ,","place":["Nanjing, China, 210023"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8360-0447","authenticated-orcid":true,"given":"Haiyang","family":"Cui","sequence":"additional","affiliation":[{"name":"Bingwen School of Agriculture, School of Food Science and Pharmaceutical Engineering, Nanjing Normal University , , ,","place":["Nanjing, China, 210097"]},{"name":"Nanjing Normal University , , ,","place":["Nanjing, China, 210097"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,15]]},"reference":[{"issue":"21","key":"2026093001072725800_cit1","doi-asserted-by":"publisher","first-page":"15811","DOI":"10.1021\/acscatal.4c04145","article-title":"Repurposing Amide Bond-Forming Enzymes for Non-native Protein Modification","volume":"14","author":"Zhu","year":"2024","journal-title":"ACS Catal."},{"issue":"46","key":"2026093001072725800_cit2","doi-asserted-by":"publisher","first-page":"15104","DOI":"10.1021\/acssuschemeng.2c04216","article-title":"Enzyme Hydration: How to Retain Resistance in Ionic Liquids","volume":"10","author":"Cui","year":"2022","journal-title":"ACS Sustain. 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