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However, computational studies have historically been unable to capture the activating role of these conformational changes. Here, we discuss recent experimental and computational studies, which can remarkably pinpoint the role of ligand-gated conformational changes in enzyme catalysis, even when not modeling the loop dynamics explicitly. Finally, through our joint analyses of these data, we demonstrate how the synergy between theory and experiment is crucial for furthering our understanding of enzyme catalysis.<\/jats:p>","DOI":"10.1042\/bst20190298","type":"journal-article","created":{"date-parts":[[2019,10,28]],"date-time":"2019-10-28T09:52:31Z","timestamp":1572256351000},"page":"1449-1460","update-policy":"https:\/\/doi.org\/10.1042\/crossmark_policy","source":"Crossref","is-referenced-by-count":18,"title":["The role of ligand-gated conformational changes in enzyme catalysis"],"prefix":"10.1042","volume":"47","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-6904-2511","authenticated-orcid":false,"given":"C\u00e1tia","family":"Moreira","sequence":"first","affiliation":[{"name":"Science for Life Laboratory, Department of Chemistry - BMC, Uppsala University, BMC Box 576, S-751 23 Uppsala, Sweden"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1123-0413","authenticated-orcid":false,"given":"Ana Rita","family":"Calixto","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Chemistry - BMC, Uppsala University, BMC Box 576, S-751 23 Uppsala, Sweden"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-0440-2387","authenticated-orcid":false,"given":"John P.","family":"Richard","sequence":"additional","affiliation":[{"name":"Department of Chemistry, University at Buffalo, SUNY, Buffalo, New York 14260-3000, U.S.A"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3190-1173","authenticated-orcid":false,"given":"Shina Caroline Lynn","family":"Kamerlin","sequence":"additional","affiliation":[{"name":"Science for Life Laboratory, Department of Chemistry - BMC, Uppsala University, BMC Box 576, S-751 23 Uppsala, Sweden"}]}],"member":"288","published-online":{"date-parts":[[2019,10,28]]},"reference":[{"key":"2021111915560487100_BST-2019-0298CC1","doi-asserted-by":"publisher","first-page":"98","DOI":"10.1073\/pnas.44.2.98","article-title":"Application of a theory of enzyme specificity to protein synthesis","volume":"44","year":"1958","journal-title":"Proc. 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