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The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6–4) dimer formation

Journal Article


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Abstract


  • Density functional theory calculations have been carried out to investigate the formation mechanism of the thymine-thymine (6–4) dimer ((6–4)TT), which is one of the main DNA lesions induced by ultraviolet radiation and is closely related to skin cancers. The DNA backbone was found to have nonnegligible effects on the triplet reaction pathway, particularly the reaction steps involving substantial base rotations. The mechanism for the isomerisation from (6–4)TT to its Dewar valence isomer (DewarTT) was also explored, confirming the necessity of absorbing a second photon. In addition, the solvation effects were examined and showed considerable influence on the potential energy surface.

Authors


  •   Wang, Xingyong (external author)
  •   Yu, Haibo

Publication Date


  • 2018

Citation


  • Wang, X. & Yu, H. (2018). The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6–4) dimer formation. Journal of Molecular Modeling, 24 (11), 319-1-319-9.

Ro Full-text Url


  • https://ro.uow.edu.au/cgi/viewcontent.cgi?article=2326&context=ihmri

Ro Metadata Url


  • http://ro.uow.edu.au/ihmri/1299

Start Page


  • 319-1

End Page


  • 319-9

Volume


  • 24

Issue


  • 11

Place Of Publication


  • Germany

Abstract


  • Density functional theory calculations have been carried out to investigate the formation mechanism of the thymine-thymine (6–4) dimer ((6–4)TT), which is one of the main DNA lesions induced by ultraviolet radiation and is closely related to skin cancers. The DNA backbone was found to have nonnegligible effects on the triplet reaction pathway, particularly the reaction steps involving substantial base rotations. The mechanism for the isomerisation from (6–4)TT to its Dewar valence isomer (DewarTT) was also explored, confirming the necessity of absorbing a second photon. In addition, the solvation effects were examined and showed considerable influence on the potential energy surface.

Authors


  •   Wang, Xingyong (external author)
  •   Yu, Haibo

Publication Date


  • 2018

Citation


  • Wang, X. & Yu, H. (2018). The effect of DNA backbone on the triplet mechanism of UV-induced thymine-thymine (6–4) dimer formation. Journal of Molecular Modeling, 24 (11), 319-1-319-9.

Ro Full-text Url


  • https://ro.uow.edu.au/cgi/viewcontent.cgi?article=2326&context=ihmri

Ro Metadata Url


  • http://ro.uow.edu.au/ihmri/1299

Start Page


  • 319-1

End Page


  • 319-9

Volume


  • 24

Issue


  • 11

Place Of Publication


  • Germany