Efficient functional design of artificial DNA using order-N elongation method

2015 Fiscal Year Final Research Report

• Project/Area Number: 25810103
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Bio-related chemistry
• Research Institution: Kyushu University
• 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)
• Project Period (FY): 2013-04-01 – 2016-03-31
• 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

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.

Free Research Field

量子化学