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Multioverlap simulations for transitions between reference configurations
http://hdl.handle.net/2237/00029145
http://hdl.handle.net/2237/0002914535c8be40-8e7e-479e-8c07-3245ec48012a
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
PhysRevE_68_036126 (256.0 kB)
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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 | Multioverlap simulations for transitions between reference configurations | |||||
| 言語 | en | |||||
| 著者 |
Berg, Bernd A.
× Berg, Bernd A.× Noguchi, Hiroshi× 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 | © 2003 American Physical Society | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 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 | |||||
| 出版者 | ||||||
| 出版者 | American Physical Society | |||||
| 言語 | en | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | 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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| 著者版フラグ | ||||||
| 値 | publisher | |||||
