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Molecular simulations of a range of 35 corticosteroids show striking correlations between conformational mobility and biological specificity. Thus steroid ring A is important for glucocorticoid action, and is rigid in the most specific (and potent) examples, such as dexamethasone. By contrast, ring C conformation is important for the mineralocorticoids, and is rigid in aldosterone. Other steroids that are less specific, or have mixed functions, or none at all, are more flexible. One unexpected example is 11-deoxycorticosterone, which the methods predict (and our activity studies confirm) is not only a specific mineralocorticoid, but also has significant glucocorticoid activity. These methods may guide the design of new corticosteroid agonists and antagonists. They will also have application in other examples of ligand\u2013receptor interactions.<\/jats:p>","DOI":"10.1098\/rsif.2011.0183","type":"journal-article","created":{"date-parts":[[2011,5,25]],"date-time":"2011-05-25T05:19:39Z","timestamp":1306300779000},"page":"43-53","update-policy":"https:\/\/doi.org\/10.1098\/crossmark-policy","source":"Crossref","is-referenced-by-count":15,"title":["System among the corticosteroids: specificity and molecular dynamics"],"prefix":"10.1098","volume":"9","author":[{"given":"Jennifer C.","family":"Brookes","sequence":"first","affiliation":[{"name":"Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mario D.","family":"Galigniana","sequence":"additional","affiliation":[{"name":"IBYME\/CONICET Departamento de Qu\u00edmica Biol\u00f3gica, Facultad de Ciencias Exactas y Naturales, Buenos Aires C1428EGA, Argentina"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Anthony H.","family":"Harker","sequence":"additional","affiliation":[{"name":"Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, UK"},{"name":"London Centre for Nanotechnology, University College London, Gordon Street, London WC1E 6BT, UK"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"A. 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