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dc.contributor.authorMorozov, Dmitry
dc.contributor.authorGroenhof, Gerrit
dc.date.accessioned2017-04-19T13:08:14Z
dc.date.available2017-04-19T13:08:14Z
dc.date.issued2016
dc.identifier.citationMorozov, D., & Groenhof, G. (2016). Hydrogen Bond Fluctuations Control Photochromism in a Reversibly Photo-Switchable Fluorescent Protein. <i>Angewandte Chemie International Edition</i>, <i>55</i>(2), 576-578. <a href="https://doi.org/10.1002/anie.201508452" target="_blank">https://doi.org/10.1002/anie.201508452</a>
dc.identifier.otherCONVID_25392355
dc.identifier.otherTUTKAID_68323
dc.identifier.urihttps://jyx.jyu.fi/handle/123456789/53629
dc.description.abstractReversibly switchable fluorescent proteins (RSFPs) are essential for high-resolution microscopy of biological samples, but the reason why these proteins are photochromic is still poorly understood. To address this problem, we performed molecular dynamics simulations of the fast switching Met159Thr mutant of the RSFP Dronpa. Our simulations revealed a ground state structural heterogeneity in the chromophore pocket that consists of three populations with one, two, or three hydrogen bonds to the phenolate moiety of the chromophore. By means of non-adiabatic quantum mechanics/molecular dynamics simulations, we demonstrated that the subpopulation with a single hydrogen bond is responsible for off-switching through photo-isomerization of the chromophore, whereas two or more hydrogen bonds inhibit the isomerization and promote fluorescence instead. While rational design of new RSFPs has so far focused on structure alone, our results suggest that structural heterogeneity must be considered as well.
dc.language.isoeng
dc.publisherWiley - VCH Verlag GmbH & Co. KGaA
dc.relation.ispartofseriesAngewandte Chemie International Edition
dc.subject.otherfluorescent proteins
dc.subject.otherphoto-isomerization
dc.subject.otherphotochromism
dc.subject.otherstructural heterogeneity
dc.titleHydrogen Bond Fluctuations Control Photochromism in a Reversibly Photo-Switchable Fluorescent Protein
dc.typearticle
dc.identifier.urnURN:NBN:fi:jyu-201704192014
dc.contributor.laitosKemian laitosfi
dc.contributor.laitosDepartment of Chemistryen
dc.contributor.oppiaineEpäorgaaninen ja analyyttinen kemiafi
dc.contributor.oppiaineFysikaalinen kemiafi
dc.contributor.oppiaineNanoscience Centerfi
dc.contributor.oppiaineInorganic and Analytical Chemistryen
dc.contributor.oppiainePhysical Chemistryen
dc.contributor.oppiaineNanoscience Centeren
dc.type.urihttp://purl.org/eprint/type/JournalArticle
dc.date.updated2017-04-19T06:15:04Z
dc.type.coarjournal article
dc.description.reviewstatuspeerReviewed
dc.format.pagerange576-578
dc.relation.issn1433-7851
dc.relation.numberinseries2
dc.relation.volume55
dc.type.versionacceptedVersion
dc.rights.copyright© 2016 Wiley-VCH Verlag GmbH &Co. KGaA, Weinheim. Published in this repository with the kind permission of the publisher.
dc.rights.accesslevelopenAccessfi
dc.subject.ysolaskennallinen kemia
jyx.subject.urihttp://www.yso.fi/onto/yso/p23053
dc.relation.doi10.1002/anie.201508452


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