Damage mechanism of hydroxyl radicals toward adenine-thymine base pair

doi:10.1088/1674-1056/23/2/027103

	Damage mechanism of hydroxyl radicals toward adenine-thymine base pair
	Tan Rong-Ri 1,2,3; Wang Dong-Qi 5; Zhang Feng-Shou 2,4,6
刊名	CHINESE PHYSICS B
	2014-02-01
卷号	23
关键词	Dna Damage Hydrogen Bond Effect Hydroxylation Dehydrogenation
ISSN号	1674-1056
DOI	10.1088/1674-1056/23/2/027103
文献子类	Article
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.
资助项目	Research Fund for the Doctoral Program of Jiangxi Science and Technology Normal University[3000990110]
WOS关键词	UNIMOLECULAR TRANSFORMATION REACTIONS ; PARRINELLO MOLECULAR-DYNAMICS ; AQUEOUS-SOLUTION ; CENTER-DOT ; OH-ADDUCT ; DNA BASES ; GUANINE ; DENSITY ; RADIOLYSIS ; RADIATION
WOS研究方向	Physics
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000332104800071
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/49243]
专题	中国科学院近代物理研究所
通讯作者	Wang Dong-Qi
作者单位	1.Jiangxi Sci & Technol Normal Univ, Coll Commun & Elect, Nanchang 330013, Peoples R China 2.Beijing Normal Univ, Coll Nucl Sci & Technol, Minist Educ, Key Lab Beam Technol & Mat Modificat, Beijing 100875, Peoples R China 3.Guizhou Univ, Coll Sci, Guizhou Key Lab Photoelect & Applicat, Guiyang 550025, Peoples R China 4.Beijing Radiat Ctr, Beijing 100875, Peoples R China 5.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China 6.Natl Lab Heavy Ion Accelerator Lanzhou, Ctr Theoret Nucl Phys, Lanzhou 730000, Peoples R China
推荐引用方式 GB/T 7714	Tan Rong-Ri,Wang Dong-Qi,Zhang Feng-Shou. Damage mechanism of hydroxyl radicals toward adenine-thymine base pair[J]. CHINESE PHYSICS B,2014,23.
APA	Tan Rong-Ri,Wang Dong-Qi,&Zhang Feng-Shou.(2014).Damage mechanism of hydroxyl radicals toward adenine-thymine base pair.CHINESE PHYSICS B,23.
MLA	Tan Rong-Ri,et al."Damage mechanism of hydroxyl radicals toward adenine-thymine base pair".CHINESE PHYSICS B 23(2014).