WEKO3
アイテム
Replica-exchange method in van der Waals radius space: Overcoming steric restrictions for biomolecules
http://hdl.handle.net/2237/14158
http://hdl.handle.net/2237/14158a23e455c-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 (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 | |||||
| 言語 | en | |||||
| 著者 |
Itoh, Satoru G.
× Itoh, Satoru G.× Okumura, Hisashi× Okamoto, Yuko |
|||||
| 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 (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 | ||||||
| 内容記述タイプ | Abstract | |||||
| 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. | |||||
| 言語 | en | |||||
| 出版者 | ||||||
| 出版者 | American Institute of Physics | |||||
| 言語 | en | |||||
| 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/10.1063/1.3372767 | |||||
| ISSN | ||||||
| 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 132, 号 13, p. 134105-134105, 発行日 2010-04 |
|||||
| フォーマット | ||||||
| 値 | 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 | |||||
