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http://hdl.handle.net/10261/58593
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Campo DC | Valor | Lengua/Idioma |
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dc.contributor.author | Pacios, Luis F. | - |
dc.contributor.author | Gómez, Pedro C. | - |
dc.contributor.author | Gálvez, Óscar | - |
dc.date.accessioned | 2012-10-22T13:45:12Z | - |
dc.date.available | 2012-10-22T13:45:12Z | - |
dc.date.issued | 2011 | - |
dc.identifier | doi: 10.1021/jp2031225 | - |
dc.identifier | issn: 1089-5639 | - |
dc.identifier.citation | The journal of physical chemistry, A, Molecules, spectroscopy, kinetics, environment & general theory 115: 12616- 12623 (2011) | - |
dc.identifier.uri | http://hdl.handle.net/10261/58593 | - |
dc.description.abstract | Phenol rings with one or two iodine atoms bonded to ortho carbons are the essential organic source of iodine for living organisms. The salvage of this halogen fundamental for a variety of biological functions is accomplished through enzymatic processes that rely on recognition of mono-and di-iodotyrosine (MIT and DIT, respectively). Ab initio quantum calculations are used to investigate molecular properties of MIT and DIT associated with their recognition by cognate proteins. Energies, electron density properties, atomic charges, and electrostatic potentials are analyzed in relation with the presence of one or two iodine atoms and internal rotation of hydroxyl hydrogen. The formation of an intramolecular hydrogen bond at some conformations has little effect on the properties that might affect the recognition and further deiodination of MIT and DIT. Polarizability of iodine and the reactive nature of iodinated tyrosines as nucleophilic targets are the essential features revealed in this work. © 2011 American Chemical Society. | - |
dc.description.sponsorship | L.F.P. acknowledges financial support from the Spanish Ministry of Science, Project BIO2009-07050 and Comunidad de Madrid, Grant EIADES S2009/ AMB-1478. P.C.G. acknowledges financial support from the Spanish Ministry of Science, Project CTQ- 2008-02578/BQU and Consolider Ingenio 2010 CSD2009- 0038. O.G. acknowledges financial support from the Spanish Ministry of Science, Project FIS2010-16455 and “Ramon y Cajal” program. | - |
dc.language.iso | eng | - |
dc.publisher | American Chemical Society | - |
dc.rights | closedAccess | - |
dc.title | Ab initio study of hydroxyl torsional barriers and molecular properties of mono-and di-iodotyrosine | - |
dc.type | artículo | - |
dc.identifier.doi | 10.1021/jp2031225 | - |
dc.date.updated | 2012-10-22T13:45:13Z | - |
dc.description.version | Peer Reviewed | - |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.cerifentitytype | Publications | - |
item.languageiso639-1 | en | - |
item.grantfulltext | none | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.fulltext | No Fulltext | - |
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