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Communication: Simulated tempering with fast on-the-fly weight determination
http://hdl.handle.net/2237/00029129
http://hdl.handle.net/2237/00029129ea3c04db-cffc-43d6-92f8-6990d0c44dc3
名前 / ファイル | ライセンス | アクション |
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1_4792046 (1.2 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2018-12-21 | |||||
タイトル | ||||||
タイトル | Communication: Simulated tempering with fast on-the-fly weight determination | |||||
言語 | en | |||||
著者 |
Nguyen, Phuong H.
× Nguyen, Phuong H.× Okamoto, Yuko× Derreumaux, Philippe |
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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 2013 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.138, n.6, 2013, p.061102) and may be found at (http://dx.doi.org/10.1063/1.4792046). | |||||
抄録 | ||||||
内容記述 | We propose an efficient method to enhance sampling in computer simulations by combining the simulated tempering algorithm with a fast on-the-fly weight determination scheme. The weights are self-updated via a trapezoid rule during the simulated tempering simulation. With our proposed scheme, simulated tempering requires neither prior trial simulations nor complicated update schemes. The advantage of our method over replica exchange molecular dynamics has been demonstrated with the study of the folding of the 20-residue alanine peptide and the aggregation of a trimer formed by the Alzheimer's peptide fragment Aβ16−22. | |||||
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/10.1063/1.4792046 | |||||
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 138, 号 6, p. 061102, 発行日 2013-02-14 |
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著者版フラグ | ||||||
値 | publisher |