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	Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals
	Tan, Rongri1,2; Liu, Huixuan1; Xun, Damao1; Zong, Wenjun1
刊名	Chinese physics b
	2018-02-01
卷号	27期号:2页码:7
关键词	Dna damage Radicals Adenine Dehydrogenation
ISSN号	1674-1056
DOI	10.1088/1674-1056/27/2/027102
通讯作者	Tan, rongri(rrtan@163.com)
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.
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
WOS类目	Physics, Multidisciplinary
语种	英语
出版者	IOP PUBLISHING LTD
WOS记录号	WOS:000426739400001
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2178072
专题	高能物理研究所
通讯作者	Tan, Rongri
作者单位	1.Jiangxi Sci & Technol Normal Univ, Coll Commun & Elect, Nanchang 330013, Jiangxi, Peoples R China 2.Chinese Acad Sci, Inst High Energy Phys, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Tan, Rongri,Liu, Huixuan,Xun, Damao,et al. Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals[J]. Chinese physics b,2018,27(2):7.
APA	Tan, Rongri,Liu, Huixuan,Xun, Damao,&Zong, Wenjun.(2018).Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals.Chinese physics b,27(2),7.
MLA	Tan, Rongri,et al."Computational mechanistic investigation of radiation damage of adenine induced by hydroxyl radicals".Chinese physics b 27.2(2018):7.

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