Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals
文献类型：期刊论文
| 作者 | Zong, WJ; Tan RR(谈荣日); Tan, RR; Liu, HX; Xun, DM |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2018 |
| 卷号 | 27期号:2页码:27102 |
| 关键词 | DNA damage radicals adenine dehydrogenation |
| ISSN号 | 1674-1056 |
| DOI | 10.1088/1674-1056/27/2/027102 |
| 文献子类 | Article |
| 英文摘要 | The radiation damage of adenine base was studied by B3LYP and MP2 methods in the presence of hydroxyl radicals to probe the reactivities of five possible sites of an isolated adenine molecule. Both methods predict that the C8 site is the more vulnerable than the other sites. For its bonding covalently with the hydroxyl radicals, B3LYP predicts a barrierless pathway, while MP2 finds a transition state with an energy of 106.1 kJ/mol. For the hydroxylation at the C2 site, the barrier was calculated to be 165.3 kJ/mol using MP2 method. For the dehydrogenation reactions at five sites of adenine, B3LYP method predicts that the free energy barrier decreases in the order of H8 > H2 > HN62 > HN61 > HN9. |
| 电子版国际标准刊号 | 1741-4199 |
| WOS关键词 | UNIMOLECULAR TRANSFORMATION REACTIONS ; PARRINELLO MOLECULAR-DYNAMICS ; AQUEOUS-SOLUTION ; CENTER-DOT ; DNA BASES ; BASIS-SETS ; OH-ADDUCT ; GUANINE ; THYMINE ; DENSITY |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| CSCD记录号 | CSCD:6194599 |
| WOS记录号 | WOS:000426739400001 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/285702]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 通讯作者 | Tan RR(谈荣日) |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Zong, WJ,Tan RR,Tan, RR,et al. Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals[J]. CHINESE PHYSICS B,2018,27(2):27102. |
| APA | Zong, WJ,谈荣日,Tan, RR,Liu, HX,&Xun, DM.(2018).Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals.CHINESE PHYSICS B,27(2),27102. |
| MLA | Zong, WJ,et al."Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals".CHINESE PHYSICS B 27.2(2018):27102. |
入库方式： OAI收割
来源：高能物理研究所
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