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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/2237/00029119374b4ac9-f8eb-45dc-9b64-5484e497f9c6
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
1_481697 (408.8 kB)
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| Item type | 学術雑誌論文 / Journal Article(1) | |||||
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| 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× 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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| 著者版フラグ | ||||||
| 値 | publisher | |||||
