ArticleJournal of the American Chemical Society2014
Femtosecond stimulated Raman spectroscopy of the cyclobutane thymine dimer repair mechanism: a computational study.
Article in Journal of the American Chemical Society, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Quantum-enhanced coherent Raman spectroscopy with broadband squeezed-light detection.Proceedings of the National Academy of Sciences of the United States of America · 2026Article
- Radical scavenging activity of bromophenol analogs: analysis of kinetics and mechanisms.Journal of molecular modeling · 2024Article
- Strategic design, theoretical insights, synthesis, and unveiling antioxidant potential in a novel ascorbic acid analog.Journal of molecular modeling · 2024Article
- How Does MgBiophysical journal · 2017Article
- Conformational polymorphism or structural invariance in DNA photoinduced lesions: implications for repair rates.Nucleic acids research · 2017Article
- Free-radical scavenging by tryptophan and its metabolites through electron transfer based processes.Journal of molecular modeling · 2015Article
- Stochastic Liouville equations for femtosecond stimulated Raman spectroscopy.The Journal of chemical physics · 2015Article
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Authors and funding
5 authors.
Funding
Abstract
Cyclobutane thymine dimer, one of the major lesions in DNA formed by exposure to UV sunlight, is repaired in a photoreactivation process, which is essential to maintain life. The molecular mechanism of the central step, i.e., intradimer C-C bond splitting, still remains an open question. In a simulation study, we demonstrate how the time evolution of characteristic marker bands (C═O and C═C/C-C stretch vibrations) of cyclobutane thymine dimer and thymine dinucleotide radical anion, thymidylyl(3'→5')thymidine, can be directly probed with femtosecond stimulated Raman spectroscopy (FSRS). We construct a DFT(M05-2X) potential energy surface with two minor barriers for the intradimer C₅-C₅' splitting and a main barrier for the C₆-C₆' splitting, and identify the appearance of two C₅═C₆ stretch vibrations due to the C₆-C₆' splitting as a spectroscopic signature of the underlying bond splitting mechanism. The sequential mechanism shows only absorptive features in the simulated FSRS signals, whereas the fast concerted mechanism shows characteristic dispersive line shapes.
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