Damage mechanism of hydroxyl radicals toward adenine-thymine base pair
文献类型：期刊论文
| 作者 | Tan, RR; 王东琪;Wang, DQ; Zhang, FS |
| 刊名 | CHINESE PHYSICS B
 |
| 出版日期 | 2014 |
| 卷号 | 23期号:2页码:27103 |
| 关键词 | DNA damage hydrogen bond effect hydroxylation dehydrogenation |
| 英文摘要 | The adenine-thymine base pair was studied in the presence of hydroxyl radicals in order to probe the hydrogen bond effect. The results show that the hydrogen bonds have little effect on the hydroxylation and dehydrogenation happened at the sites, which are not involved in a hydrogen bond, while at the sites involved in hydrogen bond formation in the base pair, the reaction becomes more difficult, both in view of the free energy barrier and the exothermicity. With a 6-311++G(d,p) level of description, both B3LYP and MP2 methods confirm that the C8 site of isolated adenine has the highest possibility to form covalent bond with the hydroxyl radicals, though with different energetics: B3LYP predicts a barrierless pathway, while MP2 finds a transition state with an energy of 106.1 kJ/mol. For the dehydrogenation reactions, B3LYP method predicts that the free energy barrier increases in the order of HN9 < HN61 < HN62 < H2 < H8. |
| 学科主题 | Physics |
| 收录类别 | SCI |
| WOS记录号 | WOS:000332104800071 |
| 公开日期 | 2016-05-03 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/224896]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 推荐引用方式 GB/T 7714 | Tan, RR,王东琪；Wang, DQ,Zhang, FS. Damage mechanism of hydroxyl radicals toward adenine-thymine base pair[J]. CHINESE PHYSICS B,2014,23(2):27103. |
| APA | Tan, RR,王东琪；Wang, DQ,&Zhang, FS.(2014).Damage mechanism of hydroxyl radicals toward adenine-thymine base pair.CHINESE PHYSICS B,23(2),27103. |
| MLA | Tan, RR,et al."Damage mechanism of hydroxyl radicals toward adenine-thymine base pair".CHINESE PHYSICS B 23.2(2014):27103. |
入库方式： OAI收割
来源：高能物理研究所
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