2012 Fiscal Year Final Research Report
Theoretical approaches to vibrational quantum dynamics of biomolecules and its control
| Project/Area Number |
22540421
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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 | Nippon Medical School |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
TAKAMI Toshiya 九州大学, 情報基盤研究開発センター, 准教授 (10270472)
KIKUCHI Hiroto 日本医科大学, 医学部, 准教授 (00224907)
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| Co-Investigator(Renkei-kenkyūsha) |
TODA Mikito 奈良女子大学, 理学部, 准教授 (70197896)
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| Project Period (FY) |
2010 – 2012
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| Keywords | 生物物理 / 振動分光 / 量子ダイナミクス / 振動エネルギー緩和 / 非線形動力学 / 最適制御理論 / パスサンプリング |
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| Research Abstract |
To understand the vibrational motions of relatively large molecules including biomolecules, a linear (normal mode) analysis is usually employed, however, it lacks to include the nonlinear and nonequilibrium aspects of vibrational motions, and cannot take full account of quantum effects in such a motion. Recent advance in time-resolved vibrational spectroscopy has made it possible to detect vibrational energy relaxation (transfer) within or among molecules with very small time and space resolutions. To fully understand such motions, it is necessary to employ more sophisticated theoretical and/or computational methods. Here we proposed to use a hierarchal quantum state model called “a tier model”, which is beyond our previous effort to use time-dependent perturbation theory, implemented the algorithm as a parallel code, and applied it to recent experimental results. We also studied the optimal control problem of molecules under the light of quantum-classical correspondence, and devised several path sampling algorithms for efficient calculations of conformational change of molecules.
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