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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| Project Status |
Completed (Fiscal Year 2009)
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| Budget Amount *help |
¥34,200,000 (Direct Cost: ¥34,200,000)
Fiscal Year 2009: ¥5,500,000 (Direct Cost: ¥5,500,000)
Fiscal Year 2008: ¥13,000,000 (Direct Cost: ¥13,000,000)
Fiscal Year 2007: ¥8,300,000 (Direct Cost: ¥8,300,000)
Fiscal Year 2006: ¥7,400,000 (Direct Cost: ¥7,400,000)
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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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Report
(6 results)
Research Products
(39 results)
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[Journal Article] A noncentrosymmetric crystal structure of a zwitterionic compound, pyridinium pyridinium 5,7-dihydro-5,7-dioxo-6H-cycloPenta[b]pyridin-6-ylide, realized by weak hydrogen bonds2008
Author(s)
Tsutsumi, J. , Sasamori, T. Yoshida, H. , Tokitoh, N. Sato, N., Kato, S., Muzikante, I and Neilands, 0.
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Journal Title
Journal of Molecular Sructure 920
Pages: 52-60
Related Report
Peer Reviewed
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