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  1. I300 トランスフォーマティブ生命分子研究所
  2. I300a 雑誌掲載論文
  3. 学術雑誌

Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences

http://hdl.handle.net/2237/00028214
http://hdl.handle.net/2237/00028214
9f43c91d-fa64-4700-b013-456102133371
名前 / ファイル ライセンス アクション
arifin_a-b-glucose_revised_171204.pdf arifin_a-b-glucose_revised_171204 (7.2 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2018-05-23
タイトル
タイトル Statistical Mechanics-Based Theoretical Investigation of Solvation Effects on Glucose Anomer Preferences
言語 en
著者 Arifin

× Arifin

WEKO 77255

en Arifin

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Yokogawa, Daisuke

× Yokogawa, Daisuke

WEKO 77256

en Yokogawa, Daisuke

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Schnupf, Udo

× Schnupf, Udo

WEKO 77257

en Schnupf, Udo

Search repository
Irle, Stephan

× Irle, Stephan

WEKO 77258

en Irle, Stephan

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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 “This document is the Accepted Manuscript version of a Published Work that appeared in final form in [The Journal of Physical Chemistry B], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see [http://pubs.acs.org/articlesonrequest/AOR-Bparh49SK2inrAfXNWei].”
抄録
内容記述 The importance of solvation effects on the stability of glucose anomers has been studied by the combination of quantum mechanics and statistical mechanics, namely, the reference interaction site model self-consistent field spatial electron density distribution. The preferences of α- and β-glucose in H2O are well reproduced with the obtained ratio of 35:65 for α- and β-glucose, respectively. Indirect interactions and bulk effects, described by the Onsager model, are relatively small compared to the direct solute–solvent interactions, especially in [DMIM]Cl and dimethyl sulfoxide. From the decomposition of solvation free energy and solvation structures, it can be seen that the interactions with the solvent molecules greatly contribute to the anomer preferences.
言語 en
内容記述タイプ Abstract
出版者
言語 en
出版者 ACS Publications
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 AM
出版タイプResource http://purl.org/coar/version/c_ab4af688f83e57aa
DOI
関連タイプ isVersionOf
識別子タイプ DOI
関連識別子 https://doi.org/10.1021/acs.jpcb.7b10270
ISSN
収録物識別子タイプ PISSN
収録物識別子 1520-6106
書誌情報 en : The Journal of Physical Chemistry B

巻 122, 号 1, p. 290-296, 発行日 2018-01-11
著者版フラグ
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