Fluctuation dynamics of proteins revealed by long-time all-atom molecular dynamics simulations
| Project/Area Number |
23770180
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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 |
Biophysics
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| Research Institution | Yokohama City University |
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Principal Investigator |
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| Project Period (FY) |
2011 – 2013
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| Project Status |
Completed (Fiscal Year 2013)
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| Budget Amount *help |
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2013: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2012: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2011: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | 生物物理 / 蛋白質 / シミュレーション / 揺らぎ |
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| Research Abstract |
Molecular dynamics (MD) simulation is a powerful tool that is widely used to elucidate dynamic behavior of proteins and to reveal molecular mechanisms of their functions at an atomic resolution. Protein motions occur over a wide range of time scales, but not all are important for protein functions.
Because time scales of the functions are generally longer, it would be reasonable to consider that slower motions of proteins are more relevant to their functions. To identify and examine such slow dynamics of proteins from MD simulation results, we recently proposed a method of time-structure based independent component analysis (tICA). The results of its application to MD trajectories of proteins demonstrated the validity and usefulness of the tICA.
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Report
(4 results)
Research Products
(30 results)
