Molecular mechanism of chemical-mechanical energy conversion of F1 molecular motor studied by molecular simulations
| Project Area | Innovative nanoscience of supermolecular motor proteins working in biomembranes |
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| Project/Area Number |
18074004
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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 |
Biological Sciences
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| Research Institution | Kyoto University |
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Principal Investigator |
HAYASHI Shigehiko Kyoto University, 大学院・理学研究科, 准教授 (70402758)
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| Co-Investigator(Kenkyū-buntansha) |
IKEGUCHI Mitsunori 横浜市立大学, 大学院・生命ナノシステム科学研究所, 准教授 (60261955)
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| Project Period (FY) |
2006 – 2010
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| Project Status |
Completed (Fiscal Year 2010)
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| Budget Amount *help |
¥119,400,000 (Direct Cost: ¥119,400,000)
Fiscal Year 2010: ¥19,800,000 (Direct Cost: ¥19,800,000)
Fiscal Year 2009: ¥28,300,000 (Direct Cost: ¥28,300,000)
Fiscal Year 2008: ¥28,300,000 (Direct Cost: ¥28,300,000)
Fiscal Year 2007: ¥23,200,000 (Direct Cost: ¥23,200,000)
Fiscal Year 2006: ¥19,800,000 (Direct Cost: ¥19,800,000)
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| Keywords | 分子モーター / 酵素反応 / 分子シミュレーション / QM / MM法 / 分子動力学法 / F_1-ATPase / QM/MM法 / 自由エネルギー計算 / 酵素設計 / 分子軌道法 / ハイブリッドQM / F1-ATP合成酵素 / ATP加水分解 / ローダミン蛍光分子 |
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| Research Abstract |
Molecular mechanism of chemical-mechanical conversion of a reversible rotary motor protein, F1-ATPase, was revealed in electronic and atomic details through molecular simulations. Molecular mechanisms of catalysis of ATP hydrolysis and its regulation were elucidated by means of a hybrid quantum mechanical/molecular mechanical method. Based on the reaction profile revealed, a mutant enzyme with increased catalytic activity was designed theoretically. Molecular dynamics simulations unveiled in an atomic detail protein structural changes responsible for the motor motion.
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Report
(7 results)
Research Products
(106 results)
