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Understanding water-mediated DNA damage production by molecular dynamics calculation of solvent accessibility
https://repo.qst.go.jp/records/79925
https://repo.qst.go.jp/records/79925a036e5b2-df5f-465c-b87a-83bed03e4005
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2020-04-28 | |||||
| タイトル | ||||||
| タイトル | Understanding water-mediated DNA damage production by molecular dynamics calculation of solvent accessibility | |||||
| 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 |
Yonetani, Yoshiteru
× Yonetani, Yoshiteru× Nakagawa, Hiroshi× Yonetani, Yoshiteru |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | We calculated solvent accessibility of DNA backbone hydrogen sites, H1'-H5' by using molecular dynamics simulation of DNA. The result of accessibility is well correlated with the site-dependent reactivity with OH radicals experimentally reported, indicating that the different DNA-radical reactivity is mainly caused by the difference in the solvent accessibility of each hydrogen site. Compared with the previous calculation with solvent-accessible surface area, the present MD-based counting of molecular access provided a slightly improved result, which suggests importance of more realistic molecular components such as electrostatic interactions and DNA conformational fluctuation. | |||||
| 書誌情報 |
Chemical Physics Letters 巻 749, p. 137441, 発行日 2020-06 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0009-2614 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1016/j.cplett.2020.137441 | |||||
| 関連サイト | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | https://doi.org/10.1016/j.cplett.2020.137441 | |||||
