書誌事項
- タイトル別名
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- Quantum Molecular Dynamics Simulation for <i>trans-cis</i> Photoisomerization Process in Photocycle of Photoactive Yellow Protein
抄録
<p>This study focused on the trans-cis photoisomerization process of p-coumaric acid (pCA) in photoactive yellow protein (PYP), which is an initial step of the photocycle. Quantum molecular dynamics simulations for the whole PYP system were performed using the divide-and-conquer density functional tight-binding method. The hydrogen bond between Glu46 and pCA was clarified to be shorter than that of the initial structure, which hinders the hula-twist isomerization process for structures after passing through the conical intersection.</p>
収録刊行物
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 22 (2), 9-11, 2023
日本コンピュータ化学会
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キーワード
詳細情報 詳細情報について
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- CRID
- 1390579764317891840
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- ISSN
- 13473824
- 13471767
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- 本文言語コード
- ja
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- データソース種別
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- JaLC
- Crossref
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- 抄録ライセンスフラグ
- 使用不可