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Damage mechanism of hydroxyl radicals toward adenine-thymine base pair
Tan, RR; 王东琪;Wang, DQ; Zhang, FS
2014
发表期刊CHINESE PHYSICS B
卷号23期号:2页码:27103
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.
关键词DNA damage hydrogen bond effect hydroxylation dehydrogenation
学科领域Physics
DOI10.1088/1674-1056/23/2/027103
收录类别SCI
WOS记录号WOS:000332104800071
引用统计
被引频次:2[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.ihep.ac.cn/handle/311005/224896
专题多学科研究中心
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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.
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