| 研究課題/領域番号 |
23KJ1736
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| 研究種目 |
特別研究員奨励費
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| 配分区分 | 基金 |
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| 応募区分 | 国内 |
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| 審査区分 |
小区分62010:生命、健康および医療情報学関連
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| 研究機関 | 九州大学 |
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研究代表者 |
HUANG Xiao 九州大学, 総合理工学府, 特別研究員(DC1)
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| 研究期間 (年度) |
2023-04-25 – 2026-03-31
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| 研究課題ステータス |
交付 (2023年度)
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| 配分額 *注記 |
2,700千円 (直接経費: 2,700千円)
2025年度: 900千円 (直接経費: 900千円)
2024年度: 900千円 (直接経費: 900千円)
2023年度: 900千円 (直接経費: 900千円)
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| キーワード | polymer / ground state / excited state / bond cleavage / quantum chemical method |
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| 研究開始時の研究の概要 |
A new bond dissociation treatment method will be developed and used to clarify the photo-induced DNA damage-repair mechanism. Then the developed method will be applied to the other large bio-systems, expecting to build a new bioinformatics method to suppress the damage of bio-system by light.
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| 研究実績の概要 |
The photodegradation mechanism for polycarbonate was investigated employing the quantum chemical methods. We proposed a new polycarbonate design mechanism against photodegradation, which can be achieved by replacing the hydrogen atom on phenyl ring with the electron-withdrawing group. The results showed that the presence of electron-withdrawing groups on phenyl rings was found to regulate the bond alternation and consequently inhibits the cleavage of carbonate C-O bond of polycarbonate. In contrast, the cleavage of carbonate C-O bond of polycarbonate is facilitated by introducing the electron-donating groups on phenyl rings. This work has been published in Physical Chemistry Chemical Physics Journal (Phys. Chem. Chem. Phys., 2024, 26, 57-61).
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| 現在までの達成度 (区分) |
現在までの達成度 (区分)
2: おおむね順調に進展している
理由
To delve deeper into the photodegradation mechanism of complex biological systems such as DNA, we employed a simplified DNA model, 5′-thymidine monophosphate, to investigate the breakage of the DNA glycosidic bond affected by ultraviolet light exposure. Owing to the relatively low energy barriers involved, we proposed two novel reaction paths for the cleavage of the DNA glycosidic bond. One path involves the direct singlet excitation, and the other path proceeds through a triplet excitation via intersystem crossing from the excited singlet state. Currently, we are in the process of preparing the manuscript, which will encompass data summarization, analysis of computational results, and drafting of the manuscript.
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| 今後の研究の推進方策 |
Based on the photodegradation mechanism of DNA damage, the calculations will be performed to identify the proper DNA repair enzyme. An examination of the interactions between the damaged DNA part and different enzyme proteins will be made, including the evaluation of binding energy and the analysis of energy decomposition, with the aim of elucidating a rational and achievable DNA repair mechanism. Combining machine learning, particularly neural network method, should facilitate the identification of suitable enzyme proteins for repairing photo-damaged DNA regions. Besides, I will prepare the presentation for domestic quantum chemistry conferences, summarize the new paper, and submit the paper to international journal.
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