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Binding free energy calculation and structural analysis for antigen-antibody complex
https://doi.org/10.24517/00010123
https://doi.org/10.24517/00010123bbd75430-a5c7-44dd-af1c-f87bd239b57f
名前 / ファイル | ライセンス | アクション |
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SC-PR-NISHIKAWA-K-001.pdf (224.8 kB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2017-10-03 | |||||
タイトル | ||||||
タイトル | Binding free energy calculation and structural analysis for antigen-antibody complex | |||||
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 | 10.24517/00010123 | |||||
ID登録タイプ | JaLC | |||||
著者 |
Takamatsu, Yuichiro
× Takamatsu, Yuichiro× Sugiyama, Ayumu× Purqon, Acep× Nagao, Hidemi× Nishikawa, Kiyoshi |
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著者別表示 |
長尾, 秀実
× 長尾, 秀実× 西川, 清 |
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提供者所属 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 金沢大学大学院自然科学研究科計算科学 | |||||
提供者所属 | ||||||
内容記述タイプ | Other | |||||
内容記述 | 金沢大学理学部 | |||||
書誌情報 |
AIP Conference Proceedings 巻 832, p. 566-569, 発行日 2006-05-01 |
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ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 0094-243X | |||||
DOI | ||||||
関連タイプ | isIdenticalTo | |||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.1063/1.2204566 | |||||
出版者 | ||||||
出版者 | American Institute of Physics | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Recently, much attention has been directed to calculational prediction for binding free energy and structural analysis for biomolecule complex in solvate state. We investigated Influenza Hemagglutinin (wild type HA), mutated HA and its neutralize antibody Fab fragment complex in explicit solvent water molecules by molecular dynamics simulation(MD). B-factor and binding free energy of loop structures in the complex structure are calculated. The calculation result supports the experimental result in a qualitative tendency. MD calculation also shows that hydrogen bond distance differs between wild type HA and mutated HA, which contributes to the difference of binding free energy and structural stability. These result suggests that pattern of making hydrogen bonds in crystal structure are almost kept even in solvate state. © 2006 American Institute of Physics. | |||||
著者版フラグ | ||||||
出版タイプ | VoR | |||||
出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 |