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Modeling of phytochrome absorption spectra

Phytochromes constitute one of the six well-characterized families of photosensory proteins in Nature. From the viewpoint of computational modeling, however, phytochromes have been the subject of much fewer studies than most other families of photosensory proteins, which is likely a consequence of relevant high-resolution structural data becoming available only in recent years. In this work, hybrid quantum mechanics/molecular mechanics (QM/MM) methods are used to calculate UV-vis absorption spectra of Deinococcus radiodurans bacteriophytochrome. We investigate how the choice of QM/MM methodology affects the resulting spectra and demonstrate that QM/MM methods can reproduce the experimental absorption maxima of both the Q and Soret bands with an accuracy of about 0.15 eV. Furthermore, we assess how the protein environment influences the intrinsic absorption of the bilin chromophore, with particular focus on the Q band underlying the primary photochemistry of phytochromes.

Identiferoai:union.ndltd.org:UPSALLA1/oai:DiVA.org:liu-92393
Date January 2013
CreatorsFalklöf, Olle, Durbeej, Bo
PublisherLinköpings universitet, Beräkningsfysik, Linköpings universitet, Tekniska högskolan, Linköpings universitet, Beräkningsfysik, Linköpings universitet, Tekniska högskolan
Source SetsDiVA Archive at Upsalla University
LanguageEnglish
Detected LanguageEnglish
TypeArticle in journal, info:eu-repo/semantics/article, text
Formatapplication/pdf
Rightsinfo:eu-repo/semantics/openAccess
RelationJournal of Computational Chemistry, 0192-8651, 2013, 34:16, s. 1363-1374

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