2009 Fiscal Year Final Research Report
Free Energy Surfaces and Dynamics of Chemical Reactions in Solution
| Project/Area Number |
18066008
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Kyoto University |
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Principal Investigator |
KATO Shigeki Kyoto University, 大学院・理学研究科, 教授 (20113425)
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| Co-Investigator(Kenkyū-buntansha) |
YAMAMOTO Takeshi 京都大学, 大学院・理学研究科, 助教 (30397583)
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| Project Period (FY) |
2006 – 2009
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| Keywords | 理論化学 / 化学反応 / ダイナミックス / 溶液 / 励起状態 / 酵素反応 |
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| Research Abstract |
Method development and applications have been made for studying hemical reactions in solution and protein environments. New theoretical methods have een developed called LRFE-SCF, RISM-MP2, and QM/MM-MF methods. To elucidate the echanism of photochemical processes in condensed phase, we proposed a new omputational framework for locating minimum energy conical intersection based on on-equilibrium free energy surfaces. We also developed a new molecular mechanical force ield for proteins using charge response kernel (CRK) and applied it to the study of lectronic polarization effects on proteins and ionic liquids.
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Research Products
(18 results)
