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Effective sampling in the configurational space of a small peptide by the multicanonical-multioverlap algorithm
http://hdl.handle.net/2237/00029147
http://hdl.handle.net/2237/000291477b8bc90b-d58e-4737-a7fd-a3682edaf3ff
名前 / ファイル | ライセンス | アクション |
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PhysRevE_76_026705 (1.3 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2018-12-25 | |||||
タイトル | ||||||
タイトル | Effective sampling in the configurational space of a small peptide by the multicanonical-multioverlap algorithm | |||||
言語 | en | |||||
著者 |
Itoh, Satoru G.
× Itoh, Satoru G.× 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 | © 2007 American Physical Society | |||||
抄録 | ||||||
内容記述 | We propose a generalized-ensemble algorithm, which we refer to as the multicanonical-multioverlap algorithm. By utilizing a non-Boltzmann weight factor, this method realizes a random walk in the multidimensional, energy-overlap space and explores widely in the configurational space including specific configurations, where the overlap of a configuration with respect to a reference state is a measure for structural similarity. We apply the multicanonical-multioverlap molecular dynamics method to a penta peptide, Met-enkephalin, in vacuum as a test system. We also apply the multicanonical and multioverlap molecular dynamics methods to this system for the purpose of comparisons. We see that the multicanonical-multioverlap molecular dynamics method realizes effective sampling in the configurational space including specific configurations more than the other two methods. Furthermore, from the results of the multicanonical-multioverlap molecular dynamics simulation, we obtain a local-minimum state of the Met-enkephalin system. | |||||
言語 | en | |||||
内容記述タイプ | Abstract | |||||
出版者 | ||||||
言語 | en | |||||
出版者 | American Physical Society | |||||
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/10.1103/PhysRevE.76.026705 | |||||
ISSN(print) | ||||||
収録物識別子タイプ | PISSN | |||||
収録物識別子 | 2470-0045 | |||||
ISSN(Online) | ||||||
収録物識別子タイプ | EISSN | |||||
収録物識別子 | 2470-0053 | |||||
書誌情報 |
en : Physical Review E 巻 76, 号 2, p. 026705, 発行日 2007-08 |
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値 | publisher |