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Spotting the difference in molecular dynamics simulations of biomolecules
https://repo.qst.go.jp/records/47998
https://repo.qst.go.jp/records/479987f6c8e42-1902-45a0-87bf-20740930173b
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2017-06-05 | |||||
| タイトル | ||||||
| タイトル | Spotting the difference in molecular dynamics simulations of biomolecules | |||||
| 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 | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
櫻庭, 俊
× 櫻庭, 俊× 河野, 秀俊× 河野 秀俊 |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Comparing two trajectories from molecular simulations conducted under different conditions is not a trivial task. In this study, we apply a method called LDA-ITER to compare two molecular simulation results by finding the appropriate projection vectors. Because LDA-ITER attempts to determine a projection such that the projections of the two trajectories do not overlap, the comparison does not suffer from a strong anisotropy, which is an issue in protein dynamics. LDA-ITER is applied to two test cases: the T4 lysozyme protein simulation with or without a point mutation and the allosteric protein PDZ2 domain of hPTP1E with or without a ligand. The projection determined by the method agrees with the experimental data and previous simulations. The proposed procedure, which complements existing methods, is a versatile analytical method that is specialized to find the difference between two trajectories. | |||||
| 書誌情報 |
J. Phys. Chem. 巻 145, 号 7, p. 074116-1-074116-16, 発行日 2016-08 |
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| 出版者 | ||||||
| 出版者 | American Chemical Society | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0021-9606 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1063/1.4961227 | |||||
