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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

Multidimensional replica-exchange method for free-energy calculations

http://hdl.handle.net/2237/00029120
http://hdl.handle.net/2237/00029120
7074c147-4ae1-4d73-bb36-0ebe00e5efc2
名前 / ファイル ライセンス アクション
1_1308516.pdf 1_1308516 (253.1 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 Multidimensional replica-exchange method for free-energy calculations
言語 en
著者 Sugita, Yuji

× Sugita, Yuji

WEKO 88202

en Sugita, Yuji

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Kitao, Akio

× Kitao, Akio

WEKO 88203

en Kitao, Akio

Search repository
Okamoto, Yuko

× Okamoto, Yuko

WEKO 88204

en Okamoto, Yuko

Search repository
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.113, n.15, 2000, p.6042-6051) and may be found at (http://dx.doi.org/10.1063/1.1308516).
抄録
内容記述 We have developed a new simulation algorithm for free-energy calculations. The method is a multidimensional extension of the replica-exchange method. While pairs of replicas with different temperatures are exchanged during the simulation in the original replica-exchange method, pairs of replicas with different temperatures and/or different parameters of the potential energy are exchanged in the new algorithm. This greatly enhances the sampling of the conformational space and allows accurate calculations of free energy in a wide temperature range from a single simulation run, using the weighted histogram analysis method.
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/10.1063/1.1308516
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 113, 号 15, p. 6042-6051, 発行日 2000-10-15
著者版フラグ
値 publisher
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