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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

Multioverlap simulations for transitions between reference configurations

http://hdl.handle.net/2237/00029145
http://hdl.handle.net/2237/00029145
35c8be40-8e7e-479e-8c07-3245ec48012a
名前 / ファイル ライセンス アクション
PhysRevE_68_036126.pdf PhysRevE_68_036126 (256.0 kB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2018-12-25
タイトル
タイトル Multioverlap simulations for transitions between reference configurations
言語 en
著者 Berg, Bernd A.

× Berg, Bernd A.

WEKO 88281

en Berg, Bernd A.

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Noguchi, Hiroshi

× Noguchi, Hiroshi

WEKO 88282

en Noguchi, Hiroshi

Search repository
Okamoto, Yuko

× Okamoto, Yuko

WEKO 88283

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 © 2003 American Physical Society
抄録
内容記述 We introduce a procedure to construct weight factors, which flatten the probability density of the overlap with respect to some predefined reference configuration. This allows one to overcome free-energy barriers in the overlap variable. Subsequently, we generalize the approach to deal with the overlaps with respect to two reference configurations so that transitions between them are induced. We illustrate our approach by simulations of the brain peptide Met-enkephalin with the ECEPP/2 (Empirical Conformational Energy Program for Peptides) energy function using the global-energy-minimum and the second lowest-energy states as reference configurations. The free energy is obtained as functions of the dihedral and the root-mean-square distances from these two configurations. The latter allows one to identify the transition state and to estimate its associated free-energy barrier.
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.68.036126
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 68, 号 3, p. 036126, 発行日 2003-09
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