Elucidating collective coordinates for simplified descriptions of high-dimensional molecular systems
| Project/Area Number |
16K17852
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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 |
Physical chemistry
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| Research Institution | Shizuoka University |
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Principal Investigator |
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| Project Period (FY) |
2016-04-01 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥3,510,000 (Direct Cost: ¥2,700,000、Indirect Cost: ¥810,000)
Fiscal Year 2018: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2017: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2016: ¥1,430,000 (Direct Cost: ¥1,100,000、Indirect Cost: ¥330,000)
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| Keywords | 分子動力学 / データ解析 / 熱ゆらぎ / 非平衡統計力学 / 集団座標 / 溶媒分子ダイナミクス / 生体分子 / 生体高分子 |
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| Outline of Final Research Achievements |
This study has been aimed to elucidate a minimal number of essential dynamical coordinates to analyze large and complicated molecular systems. In the first half of the research period, a theoretical foundation was formulated to extract essential coordinates from limited data arbitrarily chosen out of a large molecular system. It was then tested with a simple model system. In the latter half, the theory was applied to various molecular systems. The systems studied are diffusion of ions in water solution, association and dissociation of an ion pair in water, structural fluctuation of DNA, and structural transition of a dipetide molecule.
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| Academic Significance and Societal Importance of the Research Achievements |
本研究は，原理的に系を選ばない理論的手法によって低自由度モデルの抽出を可能とする。着目する現象に影響を与える実効的な自由度のみを取り出し，その相互作用の様子を具体的な方程式の形に書き下せるところに特色がある。この理論により，複雑な系について，現象の本質をうまく取り出して見通しよく理解することが可能になる。自由度の多さという問題が実在分子系に普遍的なものであることから，本理論は凝縮系・生体分子系を含む分子系全般への応用が可能な学術的重要性・汎用性の高いものである。
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Report
(4 results)
Research Products
(8 results)
