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
1 CNR – Istituto di Biostrutture e Bioimmagini
2 LIDyl - Laboratoire Interactions, Dynamique et Lasers (ex SPAM)
3 DICO - Biomolécules Excitées
IRAMIS - Institut Rayonnement Matière de Saclay, LIDyl - Laboratoire Interactions, Dynamique 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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Photochemical & Photobiological Sciences , Royal Society of Chemistry, 2017, 16 (8), pp.1277 - 1283. 〈10.1039/C7PP00154A〉
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https://hal-cea.archives-ouvertes.fr/cea-01668968
Contributeur : Caroline Lebe <>
Soumis le : mercredi 20 décembre 2017 - 14:17:50
Dernière modification le : mardi 11 décembre 2018 - 13:58:07

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CEA | DSM-IRAMIS | IRAMIS-LIDYL | UNIV-PARIS-SACLAY | CEA-DRF | CEA-UPSAY

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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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