Novel approach to obtain enzymatic reaction mechanisms on the free energy surface
| Project/Area Number |
23550021
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Physical chemistry
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| Research Institution | Osaka Prefecture University |
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Principal Investigator |
ASADA Toshio 大阪府立大学, 理学(系)研究科(研究院), 准教授 (10285314)
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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 |
¥5,460,000 (Direct Cost: ¥4,200,000、Indirect Cost: ¥1,260,000)
Fiscal Year 2013: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2012: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2011: ¥3,640,000 (Direct Cost: ¥2,800,000、Indirect Cost: ¥840,000)
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| Keywords | 分子動力学法 / 自由エネルギー勾配法 / 反応経路最適化 / QM/MM法 / 凝縮系 / 化学反応メカニズム / 応答核 / 自由エネルギー / Charge Response Kernel / 原子分極 / 分子動力学シミュレーション / プログラム開発 / Nudged Elastic Band法 / QM/MM 法 / 自由エネルギー面 / 構造最適化 |
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| Research Abstract |
Most of the reactions can be observed in the molecular assembly such as liquid or biological systems. In order to design new functional molecules, the theoretical investigations are necessary to explore hidden inter-molecular interactions. In this research, new theoretical approaches and a computational program have been developed. Reasonable charge polarization of the molecules can be evaluated very quickly compared to the expensive quantum mechanical calculation. Using our techniques, the optimized reaction path in the molecular assemble can be obtained, and the impressive future development of the functional molecular design are provided.
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Report
(4 results)
Research Products
(44 results)
