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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

Replica-exchange method in van der Waals radius space: Overcoming steric restrictions for biomolecules

http://hdl.handle.net/2237/14158
a23e455c-ea86-4432-aa22-4fb111d624f6
名前 / ファイル ライセンス アクション
THE_JOURNAL_OF_CHEMICAL_PHYSICS_132_13_134105.pdf THE_JOURNAL_OF_CHEMICAL_PHYSICS_132_13_134105.pdf (7.0 MB)
Item type 学術雑誌論文 / Journal Article(1)
公開日 2010-09-16
タイトル
タイトル Replica-exchange method in van der Waals radius space: Overcoming steric restrictions for biomolecules
著者 Itoh, Satoru G.

× Itoh, Satoru G.

WEKO 38767

Itoh, Satoru G.

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Okumura, Hisashi

× Okumura, Hisashi

WEKO 38768

Okumura, Hisashi

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Okamoto, Yuko

× Okamoto, Yuko

WEKO 38769

Okamoto, Yuko

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権利
権利情報 Copyright (2010) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.
抄録
内容記述 We present a new type of the Hamiltonian replica-exchange method, where the van der Waals radius parameter and not the temperature is exchanged. By decreasing the van der Waals radii, which control spatial sizes of atoms, this Hamiltonian replica-exchange method overcomes the steric restrictions and energy barriers. Furthermore, the simulation based on this method escapes from the local-minimum free-energy states and realizes effective sampling in the conformational space. We applied this method to an alanine dipeptide in aqueous solution and showed the effectiveness of the method by comparing the results with those obtained from the conventional canonical and replica-exchange methods.
内容記述タイプ Abstract
出版者
出版者 American Institute of Physics
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
ISSN
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 132, 号 13, p. 134105-134105, 発行日 2010-04
フォーマット
application/pdf
著者版フラグ
値 publisher
URI
識別子 http://hdl.handle.net/2237/14158
識別子タイプ HDL
URI
識別子 http://dx.doi.org/10.1063/1.3372767
識別子タイプ DOI
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