| Project/Area Number |
21340108
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | University of Hyogo (2011)
University of Tsukuba (2009-2010) |
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Principal Investigator |
TATENO Masaru 兵庫県立大学, 大学院・生命理学研究科, 教授 (40291926)
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| Co-Investigator(Kenkyū-buntansha) |
KINO Hiori 独立行政法人物質・材料研究機構, 計算科学センター, 主任研究員 (70282605)
濡木 理 東京大学, 大学院・理学系研究科, 教授 (10272460)
|
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| Co-Investigator(Renkei-kenkyūsha) |
NUREKI Osamu 東京大学, 大学院・理学系・研究科, 教授 (10272460)
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| Project Period (FY) |
2009 – 2011
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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥18,980,000 (Direct Cost: ¥14,600,000、Indirect Cost: ¥4,380,000)
Fiscal Year 2011: ¥4,290,000 (Direct Cost: ¥3,300,000、Indirect Cost: ¥990,000)
Fiscal Year 2010: ¥9,360,000 (Direct Cost: ¥7,200,000、Indirect Cost: ¥2,160,000)
Fiscal Year 2009: ¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000)
|
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| Keywords | ハイブリッドQM/MM / 分子動力学 / RNA / タンパク質 / 第一原理計算 / 触媒反応 / 酵素反応 / 機能解析 / QM/MMハイブリッド / 生物機能 / QM / MMハイブリッド |
|---|
| Research Abstract |
In thisstudy, mechanisms of biochemical reactions of crucial biological macromolecularsystems wereanalyzedbyemploying hybrid quantummechanicsQM molecularmechanicsMM molecular dynamicsMDsimulation, whichisastate-of-the-art theoretical methodology. As aconsequence of the analyses, we revealedthe significance of "hybrid ribozyme/protein catalyst" andits reaction mechanism, the functional roles of a novelprotein structural element involving "Nainteraction", modulation mechanismsof electronic structures ofDNA bases by protein-DNA interaction, unidirectional mechanisticvalved mechanisms for ammonia transport in protein, etc.
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