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

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posted on 2024-11-16, 03:07 authored by Xingyong Wang, Haibo YuHaibo Yu
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.

Funding

Computational enzymology: exploring the free energy landscape of enzymatic catalysis

Australian Research Council

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History

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.

Journal title

Journal of Molecular Modeling

Volume

24

Issue

11

Language

English

RIS ID

131148

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