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  1. B100 理学部/理学研究科
  2. B100a 雑誌掲載論文
  3. 学術雑誌

Conformational properties of an artificial GM1 glycan cluster based on a metal-ligand complex

http://hdl.handle.net/2237/00029133
http://hdl.handle.net/2237/00029133
d95851da-64ba-4ade-aeb2-317f8f982f21
名前 / ファイル ライセンス アクション
1_5045310.pdf 1_5045310 (5.2 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2018-12-21
タイトル
タイトル Conformational properties of an artificial GM1 glycan cluster based on a metal-ligand complex
言語 en
著者 Tachi, Yuhei

× Tachi, Yuhei

WEKO 88243

en Tachi, Yuhei

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Okamoto, Yuko

× Okamoto, Yuko

WEKO 88244

en Okamoto, Yuko

Search repository
Okumura, Hisashi

× Okumura, Hisashi

WEKO 88245

en Okumura, Hisashi

Search repository
アクセス権
アクセス権 open access
アクセス権URI http://purl.org/coar/access_right/c_abf2
権利
言語 en
権利情報 Copyright 2018 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing.The following article appeared in (The Journal of Chemical Physics. v.149, n.13, 2018, p.135101) and may be found at (http://dx.doi.org/10.1063/1.5045310).
抄録
内容記述 An artificial glycan cluster, in which 24 monosialotetrahexosylganglioside (GM1) glycans are transplanted to the interface of a metal-ligand complex, was recently proposed to investigate the interaction between GM1 glycan clusters and amyloidogenic proteins by NMR analysis. In this study, all-atom molecular dynamics simulations were performed to characterize the conformational properties of the artificial GM1 glycan cluster. We found that more than 65% of GM1 glycans are clustered by interchain hydrogen bonds. Interchain hydrogen bonds are mainly formed between Neu5Ac and Gal’. Pentamers were most frequently observed in the metal-ligand complex. GM1 glycans are tilted and hydrophobically interact with ligand moieties. The hydrophobic surface of the metal-ligand complex increases intrachain hydrogen bonds in each conformation of the GM1 glycans. The increase of intrachain hydrogen bonds stabilizes the local minimum conformations of the GM1 glycan in comparison with the monomeric one. Interchain hydrogen bonding between glycans and glycan-ligand hydrophobic interactions also contribute to this conformational stabilization. Our results provide the physicochemical properties of the new artificial GM1 glycan cluster under the thermal fluctuations for understanding its protein recognition and designing the drug material for amyloidogenic proteins.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 AIP Publishing
言語
言語 eng
資源タイプ
資源タイプresource http://purl.org/coar/resource_type/c_6501
タイプ journal article
出版タイプ
出版タイプ VoR
出版タイプResource http://purl.org/coar/version/c_970fb48d4fbd8a85
DOI
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1063/1.5045310
ISSN(print)
収録物識別子タイプ PISSN
収録物識別子 0021-9606
書誌情報 en : The Journal of Chemical Physics

巻 149, 号 13, p. 135101, 発行日 2018-10-07
著者版フラグ
値 publisher
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