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Molecular dynamics study on DNA damage by tritium disintegration
http://hdl.handle.net/10655/00012931
http://hdl.handle.net/10655/00012931debec874-e863-4e2b-812a-f79b83fccb18
名前 / ファイル | ライセンス | アクション |
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Jpn.J.Appl.Phys_59_ppSAAE01 (3.9 MB)
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Item type | 学術雑誌論文 / Journal Article(1) | |||||
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公開日 | 2022-01-25 | |||||
タイトル | ||||||
タイトル | Molecular dynamics study on DNA damage by tritium disintegration | |||||
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 | |||||
著者 |
NAKAMURA, Hiroaki
× NAKAMURA, Hiroaki× MIYANISHI, Hisanori× YASUNAGA, Takuo× FUJIWARA, Susumu× MIZUGUCHI, Tomoko× NAKATA, Ayako× MIYAZAKI, Tsuyoshi× OTSUKA, Takao× KENMOTSU, Takahiro× HATANO, Yuji× SAITO, Shinji |
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著者ID | ||||||
内容記述タイプ | Other | |||||
内容記述 | 0000-0002-0593-8810 | |||||
抄録 | ||||||
内容記述タイプ | Abstract | |||||
内容記述 | Using molecular dynamics (MD) simulation, we simulate the structural change of a telomeric DNA by β-decay of substituted tritium to helium-3. The configuration of the telomeric DNA is obtained by removing TRF2 protein from the TRF2-Dbd-DNA complex (Protein Data Bank ID is 3SJM). We assume that hydrogens (H) of guanines in the telomeric DNA are replaced to helium-3. Since this replacement of the H atoms to the 3He atoms changes the charge distribution significantly, the charge distribution used in the MD simulation for the modified guanine is obtained by the density functional theory calculations. We adopt, as the MD simulation, nanoscale molecular dynamics code with CHARMM36 force field using Langevin thermostat and Nosé–Hoover Langevin piston to control the temperature and pressure of the system, respectively. Moreover, changing both the number of replaced guanine N and the temperature of the system T, we calculate the root mean square deviation RMSD to quantify the dependence of the durability of the telomeric DNA on the β-decays. From the MD simulation, it is found that as N or T becomes larger, the RMSD of the DNA becomes also larger. Namely, it denotes that as the intensity of the β-decays becomes larger or as the temperature is increased, the DNA structure becomes more fragile. | |||||
書誌情報 |
Japanese Journal of Applied Physics 巻 59, 号 SA, p. SAAE01, 発行日 2019-11-29 |
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出版者 | ||||||
出版者 | Japan Society of Applied Physics [Associate Organisation] | |||||
出版者 | ||||||
出版者 | IOP Publishing [Commercial Publisher] | |||||
ISSN | ||||||
収録物識別子タイプ | ISSN | |||||
収録物識別子 | 00214922 | |||||
書誌レコードID | ||||||
収録物識別子タイプ | NCID | |||||
収録物識別子 | AA12295836 | |||||
DOI | ||||||
関連タイプ | isVersionOf | |||||
識別子タイプ | DOI | |||||
関連識別子 | 10.7567/1347-4065/ab460d | |||||
権利 | ||||||
権利情報 | This is the Accepted Manuscript version of an article accepted for publication in Japanese Journal of Applied Physics. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.7567/1347-4065/ab460dI | |||||
情報源 | ||||||
関連名称 | Hiroaki Nakamura, Hisanori Miyanishi, Takuo Yasunaga, Susumu Fujiwara, Tomoko Mizuguchi, Ayako Nakata, Tsuyoshi Miyazaki, Takao Otsuka, Takahiro Kenmotsu, Yuji Hatano et al, Japanese Journal of Applied Physics 59, SAAE01 (2020) | |||||
関連サイト | ||||||
識別子タイプ | DOI | |||||
関連識別子 | https://doi.org/10.7567/1347-4065/ab460d | |||||
関連名称 | Publisher version | |||||
著者版フラグ | ||||||
出版タイプ | AM | |||||
出版タイプResource | http://purl.org/coar/version/c_ab4af688f83e57aa | |||||
NAIS | ||||||
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