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Intrinsic property of flavin mononucleotide controls its optical spectra in three redox states
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.ORCID-id: 0000-0002-3915-300X
Stockholm University.
KTH, Skolan för bioteknologi (BIO), Teoretisk kemi och biologi.
Vise andre og tillknytning
2011 (engelsk)Inngår i: ChemPhysChem, ISSN 1439-4235, E-ISSN 1439-7641, Vol. 12, nr 16, s. 2899-2902Artikkel i tidsskrift (Fagfellevurdert) Published
sted, utgiver, år, opplag, sider
2011. Vol. 12, nr 16, s. 2899-2902
Emneord [en]
density functional calculations, flavin mononucleotides, flavodoxins, redox chemistry, vibrational resolved spectroscopy
HSV kategori
Identifikatorer
URN: urn:nbn:se:kth:diva-33528DOI: 10.1002/cphc.201100663ISI: 000297017900005Scopus ID: 2-s2.0-81255147940OAI: oai:DiVA.org:kth-33528DiVA, id: diva2:415913
Merknad
QC 20111220. Previous title: Intrinsic natural property of flavin mononucleotide controls its optical spectra in three redox statesTilgjengelig fra: 2011-05-09 Laget: 2011-05-09 Sist oppdatert: 2017-12-11bibliografisk kontrollert
Inngår i avhandling
1. Theoretical studies on photophysics and photochemistry of DNA
Åpne denne publikasjonen i ny fane eller vindu >>Theoretical studies on photophysics and photochemistry of DNA
2010 (engelsk)Doktoravhandling, med artikler (Annet vitenskapelig)
Abstract [en]

Theoretical studies on biological systems like nucleic acid and protein have been widely developed in the past 50 years and will continue to be a topic of interest in forefronts of natural science. In addition to experimental science, computational modeling can give useful information and help us to understand biochemical issues at molecular, atomic and even electronic levels.

Deoxyribonucleic acid (DNA), the hereditary basis of life’s genetic identity, has always been major topic of discussions since its structure was built in 1953. However, harmful UV radiation from sunlight can make damage to DNA molecules and eventually give rise to DNA damaging biological consequences, like mutagenesis, carcinogenesis, and cell death. Photostability, photodamage, and photorepair are of vital importance in the photophysics and photochemistry of DNA. In this thesis, we have applied high level computer-aided theoretical methods to explore the underlying mechanisms for these three critical issues of DNA. Special attentions are paid to the following aspects: the properties of the excited states, the design of relevant computational models and the effects of biological environments.

We have systematically studied the excited state properties of DNA from single base to base pair and oligonucleotides, where the concerted base pairing and base stacking effects was found to play important roles in DNA photostability. The UV-light induced isomerization mechanism between two photoproducts of DNA photodamage has been revealed in different biological environments. In association with DNA photodamage, the related photorepair processes have been proposed for different lesions in photolyase which is a catalytic enzyme for DNA, and the calculated results well explained the experimental observations. In particular, the internal and external properties of flavin cofactors have been extensively studied by combining the electronic structure and spectroscopic calculations. We have examined the effects of the intramolecular hydrogen bond on spectroscopic properties of flavins. The good agreements with the experimental spectra indicated that the biological self-regulation acted critical role in these biological systems.

sted, utgiver, år, opplag, sider
Stockholm: KTH Royal Institute of Technology, 2010. s. 76
Serie
Trita-BIO-Report, ISSN 1654-2312 ; 2011:15
HSV kategori
Forskningsprogram
SRA - Molekylär biovetenskap
Identifikatorer
urn:nbn:se:kth:diva-33531 (URN)978-91-7415-977-6 (ISBN)
Disputas
2011-06-14, FA32, AlbaNova University Center, Roslagstullsbacken 21,, Stockholm, 10:00 (engelsk)
Opponent
Veileder
Merknad
QC 20110530Tilgjengelig fra: 2011-05-30 Laget: 2011-05-09 Sist oppdatert: 2011-05-30bibliografisk kontrollert

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