2019 Fiscal Year Final Research Report
Development of in silico transition state analogue molecular design method based on large-scale electronic structure calculations
| Project/Area Number |
16KT0168
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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 | 特設分野 |
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| Research Field |
Transition State Control
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| Research Institution | Institute of Physical and Chemical Research |
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Principal Investigator |
Otsuka Takao 国立研究開発法人理化学研究所, 生命機能科学研究センター, 研究員 (30465968)
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| Project Period (FY) |
2016-07-19 – 2020-03-31
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| Keywords | 遷移状態アナログ / 大規模電子状態計算 / Nudged Elastic Band法 / order-N / ヒストン / シトクロムP450 |
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| Outline of Final Research Achievements |
In order to develop the transition state analogue molecular design in the field of drug discovery, we introduced a large-scale electronic structure calculations combined with transition state search method. With the detailed studies for the transition state structures, environmental effects, and the practical computational conditions, we have obtained the information for designing new transition state analogue molecules. We also applied the methodology to the Cytochrome P450 systems.
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| Free Research Field |
理論化学
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| Academic Significance and Societal Importance of the Research Achievements |
創薬分野の実験技法である「遷移状態アナログ」分子の設計思想を、大規模電子状態計算と遷移状態探索法を組み合わせることで、インシリコ創薬技術の開拓に向けて取り組み、実験と理論の両思想を相補的に活用し、実験技術を理論計算技術化していくことは将来の分子設計に非常に役立つと考える。
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