Please use this identifier to cite or link to this item: http://hdl.handle.net/20.500.12779/5502
DC FieldValueLanguage
dc.contributor.authorStrambi, Aen_us
dc.contributor.authorB., COTO Pen_us
dc.contributor.authorFRUTOS L., Men_us
dc.contributor.authorFerré, Nen_us
dc.contributor.authorOlivucci, Massimoen_us
dc.date.accessioned2021-03-30T15:52:10Z-
dc.date.available2021-03-30T15:52:10Z-
dc.date.issued2008-
dc.identifier.issn0002-7863en_US
dc.identifier.urihttp://hdl.handle.net/20.500.12779/5502-
dc.description20056en_US
dc.description.abstractThe pigment Isorhodopsin, an analogue of the visual pigment Rhodopsin, is investigated via quantum-mechanics/molecular-mechanics computations based on an ab initio multiconfigurational quantum chemical treatment. The limited <5 kcal mol-1 error found for the spectral parameters allows for a nearly quantitative analysis of the excited-state structure and reactivity of its 9-cis-retinal chromophore. We demonstrate that, similar to Rhodopsin, Isorhodopsin features a shallow photoisomerization path. However, the structure of the reaction coordinate appears to be reversed. In fact, while the coordinate still corresponds to an asynchronous crankshaft motion, the dominant isomerization component involves a counterclockwise, rather than clockwise, twisting of the 9-cis bond. Similarly, the minor component involves a clockwise, rather than counterclockwise, twisting of the 11-trans bond. Ultimately, these results indicate that Rhodopsin and Isorhodopsin relax along a common excited-state potential energy valley starting from opposite ends. The fact that the central and lowest energy region of such valley runs along a segment of the intersection space between the ground and excited states of the protein explains why the pigments decay at distinctive conical intersection structures.en_US
dc.language.isoenen_US
dc.relationNoneen_US
dc.relation.ispartofJOURNAL OF THE AMERICAN CHEMICAL SOCIETYen_US
dc.titleRelathionship Between the Excited State Relaxation Paths of Rhodopsin and Isorhodopsinen_US
dc.typeArticleen_US
dc.identifier.doi10.1021/ja0749082en_US
dc.identifier.scopus2-s2.0-41549105453en_US
dc.identifier.isiWOS:000253951900047en_US
dc.relation.volume130en_US
dc.relation.issue11en_US
dc.description.firstpage3382en_US
dc.description.lastpage3388en_US
dc.description.thirdmissionNot applicableen_US
item.cerifentitytypePublications-
item.grantfulltextnone-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.openairetypeArticle-
item.fulltextNo Fulltext-
crisitem.author.orcid0000-0002-8247-209X-
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