2010 Fiscal Year Final Research Report
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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| 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 |
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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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[Book] Springer Verlag2009
Author(s)
K.Kuwajima, T.Oroguchi, T.Nakamura, M.Ikeguchi, A.Kidera
Total Pages
24
Publisher
Experimental and simulation studies of the folding/unfolding of goat α-lactoalbumin, in Water and Biomolecules: Physical Chemistry of Life Phenomena
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