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Solvent effects on electronic structure of active site of azurin by polarizable continuum model
https://doi.org/10.24517/00030455
https://doi.org/10.24517/000304554979dce1-1d38-4abc-bfb2-74f1445eb750
名前 / ファイル | ライセンス | アクション |
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GS-PR-SUGIMORI-K-2671.pdf (2.8 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2017-12-05 | |||||
タイトル | ||||||
タイトル | Solvent effects on electronic structure of active site of azurin by polarizable continuum model | |||||
言語 | ||||||
言語 | eng | |||||
資源タイプ | ||||||
資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
資源タイプ | journal article | |||||
ID登録 | ||||||
ID登録 | 10.24517/00030455 | |||||
ID登録タイプ | JaLC | |||||
著者 |
Sugimori, Kimikazu
× Sugimori, Kimikazu× Shuku, Tomofumi× Sugiyama, Ayumu× Nagao, Hidemi× Sakurai, Takeshi× Nishikawa, Kiyoshi |
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著者別表示 |
杉森, 公一
× 杉森, 公一× 長尾, 秀実× 櫻井, 武× 西川, 清 |
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書誌情報 |
Polyhedron 巻 24, 号 16-17, p. 2671-2675, 発行日 2015-11-17 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 0277-5387 | |||||
NCID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA10531370 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | 10.1016/j.poly.2005.03.140 | |||||
出版者 | ||||||
出版者 | Elsevier Ltd | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | We present a cluster model for the active site of oxidized azurin, and investigate the electronic structure of the active site of oxidized azurin by using density functional calculations with polarizable continuum model. The singly occupied molecular orbital and spin density in the model widely distribute around the Cu 3dx2-y2 and S(Cys112) 3p orbitals. The dependency of electronic properties such as partial charge density and spin density on the dielectric constant is discussed. We find that partial spin density and charge density on the copper ion become larger, when the dielectric constant increases. © 2005 Elsevier Ltd. All rights reserved. | |||||
内容記述 | ||||||
内容記述タイプ | Other | |||||
内容記述 | Embargo Period 24 months | |||||
権利 | ||||||
権利情報 | Copyright © Elsevier (CC-BY NC ND) | |||||
著者版フラグ | ||||||
出版タイプ | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
関連URI | ||||||
識別子タイプ | URI | |||||
関連識別子 | http://www.elsevier.com/locate/issn/02775387 |