Computational Chemistry of pH-dependent Activated Complex -From Development of Micro-constant pH Method to Transition State Control-
| Project/Area Number |
16KT0053
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Multi-year Fund |
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| Section | 特設分野 |
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| Research Field |
Transition State Control
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| Research Institution | Nagoya University |
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Principal Investigator |
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| Research Collaborator |
Kitamura Yukichi
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| Project Period (FY) |
2016-07-19 – 2019-03-31
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| Project Status |
Completed (Fiscal Year 2018)
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| Budget Amount *help |
¥18,200,000 (Direct Cost: ¥14,000,000、Indirect Cost: ¥4,200,000)
Fiscal Year 2018: ¥5,330,000 (Direct Cost: ¥4,100,000、Indirect Cost: ¥1,230,000)
Fiscal Year 2017: ¥5,720,000 (Direct Cost: ¥4,400,000、Indirect Cost: ¥1,320,000)
Fiscal Year 2016: ¥7,150,000 (Direct Cost: ¥5,500,000、Indirect Cost: ¥1,650,000)
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| Keywords | pH依存活性錯合体 / ミクロ定pH-MS法 / ミクロ定pH‐MS法 / 遷移状態制御 |
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| Outline of Final Research Achievements |
A purpose of our study is to establish new molecular simulation method (the micro constant pH-MS method) that able to effectively take account of a pH (an index of the hydrogen ion concentration) change under solution and in vivo crowded environment. We have developed the micro constant pH-MS method based on discrete protonation state transition model. Furthermore, we improved it by an introduction of quantum mechanics method into this method. As well as organic molecules and protein, pH dependent chemical characteristic and their motions in the inorganic compound such as the metal complex were clarified from a microscopic viewpoint by applying our technique.
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| Academic Significance and Societal Importance of the Research Achievements |
従来の定pH法では考慮が難しかった微視的な溶媒和構造について、本手法では、溶媒として全原子モデルを使用することが可能であり、溶媒の配向性やエンタルピー変化などの微視的な溶媒効果を考慮することが可能となった。また、溶質分子を量子化学計算的に記述することで、金属錯体系や複数の滴定可能サイトを含む複合的な系に適用可能となり、今後の将来的な応用研究において極めて重要な成果が得られた。
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Report
(4 results)
Research Products
(11 results)
