| Project/Area Number |
18K14666
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| Research Category |
Grant-in-Aid for Early-Career Scientists
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| Allocation Type | Multi-year Fund |
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| Review Section |
Basic Section 43040:Biophysics-related
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| Research Institution | Tokyo Institute of Technology (2019-2020)
Ritsumeikan University (2018) |
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Principal Investigator |
Sugita Masatake 東京工業大学, 情報理工学院, 研究員 (30737523)
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| Project Period (FY) |
2018-04-01 – 2021-03-31
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| Project Status |
Completed (Fiscal Year 2020)
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| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2020: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2019: ¥520,000 (Direct Cost: ¥400,000、Indirect Cost: ¥120,000)
Fiscal Year 2018: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
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| Keywords | 揺らぎ / 統計力学 / 3D-RISM理論 / 生物物理学 / 分子動力学シミュレーション / 統計力学理論 / 3D－RISM / 生物物理 |
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| Outline of Final Research Achievements |
We have developed and implemented two computational methods for obtaining solutions to a new theory that can predict the characteristics of the fluctuations of molecules in solution proposed by Kim and Hirata in 2013. The two methods were applied to the analysis of fluctuations of two molecules, alanine dipeptide and methionine enkephalin.The two methods correspond to the one for reproducing small fluctuations around a single structure and the other for analyzing large fluctuations that may correspond to data obtained from long simulations. The results obtained were in good agreement with those obtained using ordinary molecular dynamics simulations.
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| Academic Significance and Societal Importance of the Research Achievements |
本研究は溶媒和自由エネルギーの２階微分という、これまで計算されてこなかった物理量の計算を初めて行った。また、分子の揺らぎという生物物理学の中心的な問題に取り組むための新しい手法を提案した点に大きな学術的意義がある。本理論の実装はまだ試験的なもので計算コストや計算精度に課題が残されているが、蛋白質のような生体高分子の揺らぎはその機能と直接的な関連があるため、本計算手法を発展させて行くことで創薬等への応用が期待される。
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