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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

Communication: Simulated tempering with fast on-the-fly weight determination

http://hdl.handle.net/2237/00029129
ea3c04db-cffc-43d6-92f8-6990d0c44dc3
名前 / ファイル ライセンス アクション
1_4792046.pdf 1_4792046 (1.2 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 Communication: Simulated tempering with fast on-the-fly weight determination
著者 Nguyen, Phuong H.

× Nguyen, Phuong H.

WEKO 88224

Nguyen, Phuong H.

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Okamoto, Yuko

× Okamoto, Yuko

WEKO 88225

Okamoto, Yuko

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Derreumaux, Philippe

× Derreumaux, Philippe

WEKO 88226

Derreumaux, Philippe

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権利
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.
内容記述タイプ Abstract
出版者
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
DOI
関連識別子
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 ISSN
収録物識別子 0021-9606
書誌情報 The Journal of Chemical Physics

巻 138, 号 6, p. 061102, 発行日 2013-02-14
著者版フラグ
値 publisher
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