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Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides

Lara Martinez-Fernandez 1 Roberto Improta 1, 2, 3
3 DICO - Biomolécules Excitées
IRAMIS - Institut Rayonnement Matière de Saclay, LIDyl - Laboratoire Interactions, Dynamiques et Lasers (ex SPAM)
Abstract : Despite the biological relevance of AT-rich DNA sequences, the excited state paths associated with the photochemical reactions involving adenine and thymine stacked pairs have never been characterized, and the structure of the most abundant photoproduct in DNA is unknown. PCM/TD-M052X calculations on dApT and TpdA unveil the paths leading to the main photoproduct in TpdA, provide new insights into the reasons why it is not formed in dApT and show the existence of a new photochemical path, which could produce the precursor of the most abundant genomic AT/TA photoproduct. Our calculations confirm that anti/anti conformers are photochemically active and show that the dynamical solvation effects could significantly modulate the reaction yields
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https://hal-cea.archives-ouvertes.fr/cea-01668968
Contributor : Caroline Lebe <>
Submitted on : Wednesday, December 20, 2017 - 2:17:50 PM
Last modification on : Monday, February 10, 2020 - 6:14:03 PM

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Lara Martinez-Fernandez, Roberto Improta. Novel adenine/thymine photodimerization channels mapped by PCM/TD-DFT calculations on dApT and TpdA dinucleotides. Photochemical & Photobiological Sciences , Royal Society of Chemistry, 2017, 16 (8), pp.1277 - 1283. ⟨10.1039/C7PP00154A⟩. ⟨cea-01668968⟩

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