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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

Helix-coil transitions of amino-acid homo-oligomers in aqueous solution studied by multicanonical simulations

http://hdl.handle.net/2237/00029119
http://hdl.handle.net/2237/00029119
374b4ac9-f8eb-45dc-9b64-5484e497f9c6
名前 / ファイル ライセンス アクション
1_481697.pdf 1_481697 (408.8 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2018-12-17
タイトル
タイトル Helix-coil transitions of amino-acid homo-oligomers in aqueous solution studied by multicanonical simulations
言語 en
著者 Mitsutake, Ayori

× Mitsutake, Ayori

WEKO 88200

en Mitsutake, Ayori

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Okamoto, Yuko

× Okamoto, Yuko

WEKO 88201

en Okamoto, Yuko

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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 Copyright 2000 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.112, n.23, 2000, p.10638-10647) and may be found at (http://dx.doi.org/10.1063/1.481697).
抄録
内容記述タイプ Abstract
内容記述 Helix-coil transitions of homo-oligomers in aqueous solution are studied by multicanonical Monte Carlo simulations. The solvation effects are represented by the sum of the terms that are proportional to the solvent-accessible surface area of the atomic groups. Homo-oligomers of length 10 are considered for three characteristic amino acids, alanine, valine, and glycine, which are helix former, helix indifferent, and helix breaker, respectively. We calculated as a function of temperature the distributions of the backbone dihedral angles, the average values of total energy, and its component terms of the homo-oligomers. It is shown that for homo-alanine, the helix-coil transition exists and that the transition temperature in water is considerably lower than in gas phase, which implies that the effects of solvation tend to reduce helical content. Moreover, the helix propagation parameter s and nucleation parameter σ of the Zimm-Bragg model were calculated. The s values that were obtained from the simulations in aqueous solution are in remarkable agreement with the experimental results.
言語 en
出版者
出版者 AIP Publishing
言語 en
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/10.1063/1.481697
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 112, 号 23, p. 10638-10647, 発行日 2000-06-15
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