Molecular dynamics study on DNA damage by tritium disintegration
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Abstract
0000-0002-0593-8810
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.
Journal
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- Japanese Journal of Applied Physics
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Japanese Journal of Applied Physics 59 (SA), SAAE01-, 2019-11-29
Japan Society of Applied Physics [Associate Organisation]
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Details 詳細情報について
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- CRID
- 1050853882514379392
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- NII Article ID
- 210000157157
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- NII Book ID
- AA12295836
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- ISSN
- 00214922
- 13474065
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- HANDLE
- 10655/00012931
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- Web Site
- https://nifs-repository.repo.nii.ac.jp/records/10967
- http://iopscience.iop.org/article/10.7567/1347-4065/ab460d
- http://iopscience.iop.org/article/10.7567/1347-4065/ab460d/pdf
- https://iopscience.iop.org/article/10.7567/1347-4065/ab460d/pdf
- https://iopscience.iop.org/article/10.7567/1347-4065/ab460d
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- Text Lang
- en
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- Article Type
- journal article
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- Data Source
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- IRDB
- Crossref
- CiNii Articles
- KAKEN