| Project/Area Number |
15K05397
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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 | Hoshi University (2016-2017)
Nihon University (2015) |
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Principal Investigator |
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| Co-Investigator(Renkei-kenkyūsha) |
HONMA Teruki 理化学研究所, ライフサイエンス技術基盤研究センター, チームリーダー (10466039)
TANAKA Shigenori 神戸大学, システム情報学研究科, 教授 (10379480)
TSURUTA Hiroki 神戸大学, 学術・産業イノベーション創造本部, 准教授 (20346282)
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| Research Collaborator |
WATANABE Chiduru 理化学研究所, ライフサイエンス技術基盤研究センター, 研究員
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| Project Period (FY) |
2015-04-01 – 2018-03-31
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| Project Status |
Completed (Fiscal Year 2017)
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| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2017: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2016: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000)
Fiscal Year 2015: ¥2,990,000 (Direct Cost: ¥2,300,000、Indirect Cost: ¥690,000)
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| Keywords | フラグメント分子軌道法 / 創薬分子設計 / 計算構造生物学 / 電子密度解析 / 構造精密化 / 超分解能解析 / 量子化学計算 / タンパク質 / リガンド結合 / 構造生命科学 / 電子密度 / 構造最適化 / 熱ゆらぎ / 創薬 / 構造解析 / 熱揺らぎ / 生体高分子 / 温度因子 |
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| Outline of Final Research Achievements |
In this study, we are developing a new precise structure determination method of protein - ligand complex by using X-ray crystal structure analysis and quantum chemical calculation. Based on the fragment molecular orbital method, we attempted to use the energy calculation, structure optimization, interaction analysis, and electron density analysis to substantially increase the resolution of structural analysis by experiment. t was shown that quantum chemical calculations are quite useful in predicting high-precision activity of Pim 1 kinase inhibitors, hydration of anti-influenza drugs, prediction of high-resolution structures from low-resolution crystal structures of estrogen receptors.
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