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2022 Fiscal Year Final Research Report

prediction of proton transfer in proteins based on hydrogen-bond network structures

Research Project

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Project/Area Number 18H01186
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypeSingle-year Grants
Section一般
Review Section Basic Section 13040:Biophysics, chemical physics and soft matter physics-related
Research InstitutionThe University of Tokyo

Principal Investigator

Saito Keisuke  東京大学, 先端科学技術研究センター, 准教授 (20514516)

Project Period (FY) 2018-04-01 – 2022-03-31
Keywords水素結合 / プロトン移動 / 光合成 / 水分子 / アクアポリン / 分子動力学シミュレーション / 量子力学/分子力学法 / 蛋白質構造
Outline of Final Research Achievements

We aimed to elucidate the relationship between proton transfer mechanisms and protein structures involving H-bond networks in order to establish a method to predict proton transfer phenomena in proteins from a structural perspective. In photosystem II, which catalyzes the water-splitting and oxygen-evolving reactions in photosynthesis, the structural fluctuations of certain water molecules bound to the protein are sufficiently small, and the water molecules form a pathway that enables efficient proton transfer. In contrast, in aquaporins, which are water transport channel proteins, H-bonds between the water molecules and the protein are weak, resulting in large structural fluctuations of the water molecules. Consequently, aquaporins cannot maintain the H-bond network structure suitable for efficient proton transfer, resulting in the absence of the proton transfer ability.

Free Research Field

生物物理学理論

Academic Significance and Societal Importance of the Research Achievements

プロトン移動は生物におけるエネルギー代謝において重要であり,材料分野でも例えば燃料電池の新規電解質の電気伝導機構として着目されている.プロトン移動の移動度は他のイオンの移動に比べて一桁大きいが,この理由はプロトンリレー移動(Grotthuss)機構にある.本研究は,このプロトンリレー移動機構の実現には,水分子が作るプロトン移動経路の水素結合ネットワーク構造が重要であることを初めて示し,効率的なプロトン移動経路の設計指針を具現化した.これが学術的意義である.これにより生物におけるエネルギー代謝の理解や,高い電気伝導性を持つ新規電解質の開発に役立つことが期待される.これが社会的意義である.

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Published: 2024-01-30  

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