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- Ai, Yue-Jie, 1982-, et al.
(författare)
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Repair of DNA Dewar Photoproduct to (6-4) photoproduct in (6-4) Photolyase
- 2011
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Ingår i: Journal of Physical Chemistry B. - : American Chemical Society (ACS). - 1520-6106 .- 1520-5207. ; 115:37, s. 10976-10982
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Tidskriftsartikel (refereegranskat)abstract
- Dewar photoproduct (Dewar PP) is the valence isomer of (6-4) photoproduct ((6-4)PP) in photodamaged DNA. Compared to the extensive studied CPD photoproducts, the underlying repair mechanisms for the (6-4)PP, and especially for the Dewar PP, are not well-established to date. In this paper, the repair mechanism of DNA Dewar photoproduct T(dew)C in (6-4) photolyase was elucidated using hybrid density functional theory. Our results showed that, during the repair process, the T(dew)C has to isomerize to T(6-4)C photolesion first via direct C6'-N3' bond cleavage facilitated by electron injection. This isomerization mechanism is energetically much more efficient than other possible rearrangement pathways. The calculations provide a theoretical interpretation to recent experimental observations.
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| 3. |
- Zhang, Feng, 1981-, et al.
(författare)
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Nonradiative decay of the lowest excited singlet state of 2-aminopyridine is considerably faster than the radiative decay
- 2009
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Ingår i: Journal of Chemical Physics. - America : American -institute of Physics. - 0021-9606 .- 1089-7690. ; 130:14, s. 144315-
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Tidskriftsartikel (refereegranskat)abstract
- Ab initio calculations reveal that radiative lifetime of the lowest excited singlet state of 2-aminopyridine (2AP) molecule should be around 20 ns, consistent with the molecules of the same type, but is about one order of magnitude larger than the claimed experimental fluorescent lifetime in recent years. A S1/S0 conical intersection close to the S1 state has been located which could be the possible nonradiative channel that is responsible for the fast decay observed in the experiment.
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