{ "dc.contributor.author": "Chawla, Mohit" , "dc.contributor.author": "Credendino, Raffaele" , "dc.contributor.author": "Poater Teixidor, Albert" , "dc.contributor.author": "Oliva, Romina" , "dc.contributor.author": "Cavallo, Luigi" , "dc.date.accessioned": "2016-12-01T11:34:55Z" , "dc.date.available": "2016-12-01T11:34:55Z" , "dc.date.issued": "2015-01-14" , "dc.identifier.issn": "0002-7863 (versió paper)" , "dc.identifier.issn": "1520-5126 (versió electrònica)" , "dc.identifier.uri": "http://hdl.handle.net/10256/13301" , "dc.description.abstract": "Using static and dynamics DFT methods we show that the Mg2+/F-/phosphate/water cluster at the center of the fluoride riboswitch is stable by its own and, once assembled, does not rely on any additional factor from the overall RNA fold. Further, we predict that the pKa of the water molecule bridging two Mg cations is around 8.4. We also demonstrate that the halide selectivity of the fluoride riboswitch is determined by the stronger Mg-F bond, which is capable of keeping together the cluster. Replacing F- with Cl- results in a cluster that is unstable under dynamic conditions. Similar conclusions on the structure and energetics of the cluster in the binding pocket of fluoride-inhibited pyrophosphatase suggest that the peculiarity of fluoride is in its ability to establish much stronger metal-halide bonds" , "dc.description.sponsorship": "A.P. thanks the Spanish MINECO for a Ramón y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900)." , "dc.format.mimetype": "application/pdf" , "dc.language.iso": "eng" , "dc.publisher": "American Chemical Society (ACS)" , "dc.relation": "MINECO/PN 2012-2015/RYC-2009-05226" , "dc.relation.isformatof": "Reproducció digital del document publicat a: http://dx.doi.org/10.1021/ja510549b" , "dc.relation.ispartof": "© Journal of the American Chemical Society, 2015, vol. 137, núm. 1, p. 299-306" , "dc.relation.ispartofseries": "Articles publicats (D-Q)" , "dc.rights": "Tots els drets reservats" , "dc.subject": "Funcional de densitat, Teoria del" , "dc.subject": "Density functionals" , "dc.title": "Structural stability, acidity, and halide selectivity of the fluoride riboswitch recognition site" , "dc.type": "info:eu-repo/semantics/article" , "dc.rights.accessRights": "info:eu-repo/semantics/embargoedAccess" , "dc.embargo.terms": "Cap" , "dc.relation.projectID": "info:eu-repo/grantAgreement/EC/FP7/293900" , "dc.type.version": "info:eu-repo/semantics/publishedVersion" , "dc.identifier.doi": "http://dx.doi.org/10.1021/ja510549b" , "dc.identifier.idgrec": "024302" , "dc.contributor.funder": "Ministerio de Economía y Competitividad (Espanya)" }