2017 Fiscal Year Final Research Report
Theoretical Analysis and Rational Design of Catalytic Activity of Flexible Molecules
| Project Area | Science on Function of Soft Molecular Systems by Cooperation of Theory and Experiment |
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| Project/Area Number |
25104004
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| Research Category |
Grant-in-Aid for Scientific Research on Innovative Areas (Research in a proposed research area)
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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 |
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| Project Period (FY) |
2013-06-28 – 2018-03-31
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| Keywords | 分子シミュレーション / 量子化学計算 / 分子動力学法 / ハイブリッド法 / シグナル伝達タンパク質 / 光受容体タンパク質 / 機能性有機分子集合体 |
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| Outline of Final Research Achievements |
Conformational flexibility of complex molecular systems plays an essential role in their molecular functions. For example, conformational flexibility of biomolecules furnishes them with high molecular recognition and catalytic activity, allowing them to convert and mediate various information and energy forms necessary for biological activities. In the present study, we elucidated in atomic details the role of conformational flexibility in molecular functions of biological molecules and functional organic molecular assemblies by using a novel molecular simulation approach developed recently by us, QM/MM RWFE-SCF, which is capable of describing correlations between highly complex chemical reactions and large conformational changes of extended molecular systems. Furthermore, we carried out analysis of oncogenic mutants of a signaling protein complex and design of color variants of photo-receptor proteins with the QM/MM RWFE-SCF method.
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| Free Research Field |
理論化学
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