NDLI: Effects of dynamic disorder on exciton delocalization and photoinduced charge separation in DNA.

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Effects of dynamic disorder on exciton delocalization and photoinduced charge separation in DNA.

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Electronic coupling between photo-excited stacked bases in DNA and RNA strands with emphasis on the bright states initially populated.

Sensitized photochemistry of di(4-tetrazolouracil) dinucleoside monophosphate as a route to dicytosine cyclobutane photoproduct precursors.

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The interplay between neutral exciton and charge transfer states in single-strand polyadenine: a quantum dynamical investigation.

Interaction of UV radiation with DNA.

Cytosine containing dipyrimidine sites can be hotspots of cyclobutane pyrimidine dimer formation after UVB exposure.

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Effects of dynamic disorder on exciton delocalization and photoinduced charge separation in DNA.

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Voityuk, Alexander A.
Description	Country affiliation: Spain Author Affiliation: Voityuk AA ( Institució Catalana de Recerca i Estudis Avançats, Barcelona 08010, Spain. alexander.voityuk@icrea.cat)
Abstract	The nature of electronically excited states in DNA is analyzed in detail using a combination of quantum mechanical (QM) semiempirical calculations and molecular dynamics (MD). For this purpose, we consider homogeneous π stacks extracted from the MD trajectory of a poly(A)·poly(T) oligomer. The environment is accounted for within the QM/MM scheme. The effects of structural fluctuations on exciton delocalization and photoinduced charge separation are explored using the quantitative analysis of the electron density in the excited states. We distinguish the effects generated by the vibronic interactions within nucleobases and by the environment of the π stack. While in ideal B-DNA stacks (A-T)n singlet excited states are spread over all intrastrand nucleobases, the average exciton length is ~0.75n, thermal fluctuations decrease considerably the extent of delocalization. The QM/MD model predicts that the excitons in (A-T)n stacks are spread over 3 bases (for n = 4 and 6, the average exciton length is found to be 2.6 ± 0.3 and 2.8 ± 0.3, respectively). We show that the main factor reducing the exciton length is the vibronic interactions within nucleobases whereas fluctuations of the π stack environment play a relatively minor role. The oscillator strength of electronic transitions from the ground state to charge-separated states Ak(+)Ak±1(-) and Tk(+)Tk±1(-) is found to be strong enough to populate directly these states by UV absorption at E = 5.0-5.3 eV. In contrast, the direct formation of interstrand charge transfer states Ai(+)Tj(-) is predicted to be unlikely.
File Format	HTM / HTML
ISSN	1474905X
Issue Number	8
Journal	Photochemical & Photobiological Sciences
Volume Number	12
e-ISSN	14749092
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2013-08-01
Publisher Place	Great Britain (UK)
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Discipline Chemistry Discipline Biology Dna Chemistry Electrons Molecular Dynamics Simulation Quantum Theory Journal Article Research Support, Non-u.s. Gov't
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry

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