| Project/Area Number |
25810103
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Bio-related chemistry
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| Research Institution | Kyushu University |
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Principal Investigator |
ORIMOTO YUUICHI 九州大学, グリーンアジア国際リーダー教育センター, 助教 (00398108)
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2014: ¥2,080,000 (Direct Cost: ¥1,600,000、Indirect Cost: ¥480,000)
Fiscal Year 2013: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | 機能性人工核酸 / DNA / 電子状態計算 / O(N) Elongation法 / スルースペース/ボンド相互作用解析法 / 導電性・半導体性 / 強磁性 / 非線形光学(NLO)特性 / 導電性 |
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| Outline of Final Research Achievements |
We aim to develop a new theoretical method to design functions of artificial DNA (ADNA) using our developed linear-scaling elongation (ELG) method. In the ELG method, the electronic structure of a large system can be elongated sequentially with keeping high computational accuracy. For the purpose, a “property optimization ELG method” was developed and applied to the optimization of non-linear optical properties in DNA. It was found that the method can automatically choose appropriate base pair unit for each ELG step according to an optimization condition defined in advance. Then, its effectiveness was confirmed by test optimizations. Furthermore, we obtained useful knowledge for the functional design by investigating the change in frontier orbitals of various chemically-modified ADNAs, pitch angle dependence of magnetic property in metal-mediated ADNAs, and so on.
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