2010 Fiscal Year Final Research Report
O (N) DFT study on the structural stability of hydrated DNA systems
| Project/Area Number |
20540401
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Biophysics/Chemical physics
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| Research Institution | National Institute for Materials Science |
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Principal Investigator |
MIYAZAKI Tsuyoshi National Institute for Materials Science, 計算科学センター, 主幹研究員 (50354147)
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| Co-Investigator(Kenkyū-buntansha) |
OTSUKA Takao 独立行政法人理化学研究所, 計算分子設計グループ, 研究員 (30465968)
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| Co-Investigator(Renkei-kenkyūsha) |
OHNO Takahisa 独立行政法人物質・材料研究機構, 計算科学センター, センター長 (30344435)
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| Project Period (FY) |
2008 – 2010
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| Keywords | オーダーN法 / 第一原理計算 / DNA / 溶媒効果 / 密度汎関数法 |
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| Research Abstract |
We have employed large-scale first-principles calculations on complex DNA systems in aqueous solution, using our linear-scaling DFT code. We have found that our code is capable of achieving self-consistent charge density even in such a complex system. With the efficient and reasonably accurate basis sets introduced in this study, we have succeeded in calculating the total energy and forces on atoms accurately using a reliable DFT technique. By comparing the results with those of classical force fields, we have clarified the accuracy and possible problems of classical force fields.
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