2012 Fiscal Year Final Research Report
MD and NMR Analysis of Drug Distribution and Aggregationin Lipid Bilayer
| Project/Area Number |
21300111
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Bioinformatics/Life informatics
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| Research Institution | Kyoto University |
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Principal Investigator |
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| Co-Investigator(Kenkyū-buntansha) |
WAKAI Chihiro 京都大学, 化学研究所, 助教 (40293948)
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| Project Period (FY) |
2009 – 2012
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| Keywords | コンピュータシミュレーション / 脂質二重膜 / 溶液理論 / 自由エネルギー / NOE |
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| Research Abstract |
The insight of the molecular binding into lipid bilayer is crucial in understanding the drug and anesthesia actions. In the present project, an approach is established which combines the theoretical/computational method (large-scale molecular simulation and solution theory in the energy representation) and the experimental method (NMR-NOE). The binding strength and mode are analyzed for a variety of molecules ranging from small anesthetic to transmembrane protein of ~20 residues.
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[Journal Article] High-Energy X-ray Diffraction Study on the Intramolecular Structure of 2-Aminoethanol in the Liquid State2013
Author(s)
Y. Kameda, H. Deguchi, Y. Kubota, H. Furukawa, Y. Yagi, Y. Imai, M. Tatsumi, N. Yamazaki, N. Watari, T. Hirata, N. Matubayasi
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Journal Title
Bull. Chem. Soc. Japan
Volume: 86
Pages: 99-103
DOI
Peer Reviewed
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[Journal Article] Hydration structure around CO2 captured in aqueous amine solutions observed by high energy X-ray scattering2011
Author(s)
H. Deguchi, Y. Kubota, H. Furukawa, Y. Yagi, Y. Imai, M.Tatsumi, N. Yamazaki, N. Watari, T. Hirata, N. Matubayasi, Y. Kameda
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Journal Title
Int. J. Greenhouse Gas Control
Volume: 5
Pages: 1533-1539
DOI
Peer Reviewed
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