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dc.contributor.authorModi, Vaibhav
dc.contributor.authorDonnini, Serena
dc.contributor.authorGroenhof, Gerrit
dc.contributor.authorMorozov, Dmitry
dc.date.accessioned2019-03-18T10:31:42Z
dc.date.available2020-02-16T22:35:18Z
dc.date.issued2019fi
dc.identifier.citationModi, V., Donnini, S., Groenhof, G., & Morozov, D. (2019). Protonation of the Biliverdin IXα Chromophore in the Red and Far-Red Photoactive States of Bacteriophytochrome. <em>Journal of Physical Chemistry B</em>, 123 (10), 2325-2334. <a href="https://doi.org/10.1021/acs.jpcb.9b01117">doi:10.1021/acs.jpcb.9b01117</a>fi
dc.identifier.otherTUTKAID_80668
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/63174
dc.description.abstractThe tetrapyrrole chromophore biliverdin IXα (BV) in the bacteriophytochrome from Deinococcus radiodurans (DrBphP) is usually assumed to be fully protonated, but this assumption has not been systematically validated by experiments or extensive computations. Here, we use force field molecular dynamics simulations and quantum mechanics/molecular mechanics calculations with density functional theory and XMCQDPT2 methods to investigate the effect of the five most probable protonation forms of BV on structural stability, binding pocket interactions, and absorption spectra in the two photochromic states of DrBphP. While agreement with X-ray structural data and measured UV/vis spectra suggest that in both states the protonated form of the chromophore dominates, we also find that a minor population with a deprotonated D-ring could contribute to the red-shifted tail in the absorption spectra.fi
dc.format.mimetypeapplication/pdf
dc.language.isoeng
dc.publisherAmerican Chemical Society
dc.relation.ispartofseriesJournal of Physical Chemistry B
dc.rightsIn Copyright
dc.subject.othermolekyylidynamiikkafi
dc.subject.otherkvanttikemiafi
dc.subject.otherphytochromefi
dc.subject.othermolecular dynamicsfi
dc.subject.otherquantum chemistryfi
dc.subject.otherexcited statesfi
dc.titleProtonation of the Biliverdin IXα Chromophore in the Red and Far-Red Photoactive States of Bacteriophytochromefi
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201903141863
dc.contributor.laitosBio- ja ympäristötieteiden laitosfi
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosThe Department of Biological and Environmental Scienceen
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineSolu- ja molekyylibiologia
dc.contributor.oppiaineFysikaalinen kemia
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2019-03-14T10:15:16Z
dc.description.reviewstatuspeerReviewed
dc.format.pagerange2325-2334
dc.relation.issn1520-6106
dc.relation.numberinseries10
dc.relation.volume123
dc.type.versionacceptedVersion
dc.rights.copyright© 2019 American Chemical Society.
dc.rights.accesslevelopenAccessfi
dc.format.contentfulltext
dc.rights.urlhttp://rightsstatements.org/page/InC/1.0/?language=en
dc.relation.doi10.1021/acs.jpcb.9b01117


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