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dc.contributor.authorSteindal, Arnfinn Hykkerud
dc.contributor.authorOlsen, Jógvan Magnus Haugaard
dc.contributor.authorRuud, Kenneth
dc.contributor.authorFrediani, Luca
dc.contributor.authorKongsted, Jacob
dc.date.accessioned2016-09-05T08:28:39Z
dc.date.available2016-09-05T08:28:39Z
dc.date.issued2012-02-01
dc.description.abstractWe present for the first time a QM/MM study of the one- and two-photon absorption spectra of the GFP chromophore embedded in the full protein environment described by an advanced quantum mechanically derived polarizable force field. The calculations are performed on a crystal structure of the green fluorescent protein (GFP) using the polarizable embedding density functional theory (PE-DFT) scheme. The importance of treating the protein environment explicitly with a polarizable force field and higher-order multipoles is demonstrated, as well as the importance of including water molecules close to the chromophore in the protein barrel. For the most advanced description we achieve good agreement with experimental findings, with a peak at 405 nm for the neutral and a peak at 475 nm for the anionic form of the GFP chromophore. The presence of a dark OPA state, as suggested by other studies to explain the discrepancies between OPA and TPA spectra, is not supported by our calculations.en_US
dc.description.sponsorshipThis work has received support from the Research Council of Norway through a Centre of Excellence Grant (Grant No. 179568/V30) and from the Norwegian Supercomputer Program. J.K. thanks The Danish Councils for Independent Research (STENO and Sapere Aude programmes), the Lundbeck Foundation and the Villum Foundation for financial support and the Danish Center for Scientific Computing (DCSC) for computational resources.en_US
dc.descriptionSubmitted manuscript version. Publisher's version available at <a href=http://doi.org/10.1039/C2CP23537D>http://doi.org/10.1039/C2CP23537D</a>.en_US
dc.identifier.citationPhysical Chemistry, Chemical Physics, 2012, 14:5440-5451en_US
dc.identifier.cristinIDFRIDAID 927743
dc.identifier.doi10.1039/c2cp23537d
dc.identifier.issn1463-9076
dc.identifier.issn1463-9084
dc.identifier.urihttps://hdl.handle.net/10037/9647
dc.identifier.urnURN:NBN:no-uit_munin_9187
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.relation.projectIDNorges forskningsråd: 179568
dc.rights.accessRightsopenAccess
dc.subjectVDP::Matematikk og Naturvitenskap: 400::Kjemi: 440::Teoretisk kjemi, kvantekjemi: 444en_US
dc.titleA combined quantum mechanics/molecular mechanics study of the one- and two-photon absorption in the green fluorescent proteinen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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