How Does the O-6-Methylation Regulate the Excited-State Decay of Guanine Monomers

doi:10.1021/acs.jpcb.8b08606

	How Does the O-6-Methylation Regulate the Excited-State Decay of Guanine Monomers
	Zhou, Panwang1 ; Zhao, Li 2
刊名	JOURNAL OF PHYSICAL CHEMISTRY B
	2019-01-10
卷号	123 期号:1 页码:201-206
ISSN号	1520-6106
DOI	10.1021/acs.jpcb.8b08606
通讯作者	Zhou, Panwang(pwzhou@dicp.ac.cn)
英文摘要	In this study, the photoinduced ultrafast deactivations of O-6-methylguanosine in aqueous solution are mapped by employing multireference methods with implicit solvation model on a reduced model compound 9-methyl-O-6-methylguanine (9Me-6MeGua). Although four S-1/S-0 minimal energy conical intersections (MECIs) are located, energy profiles indicated that only two of them are involved in excited-state decay processes and account for the C2 and C6 reaction coordinates, respectively. To reach both the involved MECIs, 9Me-6MeGua needs to surmount an energy barrier. The computed energy barrier of the C6 reaction coordinate is extremely low and should be responsible for the experimentally observed fast internal conversion (IC) process (similar to 0.95 ps), whereas the C2 reaction coordinate accounts for the slow IC process (similar to 41 ps). Eventually, we deliver a detailed mechanism for ultrafast deactivations of 6MeGuo, which explains well the recent experimental results [Ashwood, B.; et al. J. Phys. Chem. Lett. 2017, 8, 4380-4385] and revises the proposed mechanism.
资助项目	National Natural Science Foundation of China[21773238] ; National Natural Science Foundation of China[21503224]
WOS关键词	INTRINSIC REACTION COORDINATE ; TIME-RESOLVED FLUORESCENCE ; O-6-METHYLGUANINE-DNA METHYLTRANSFERASE ; PROMOTER HYPERMETHYLATION ; NONRADIATIVE DECAY ; DYNAMICS ; CYTOSINE ; DNA ; 5-METHYLCYTOSINE ; MECHANISMS
WOS研究方向	Chemistry
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000455560800027
资助机构	National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/166230]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者	Zhou, Panwang
作者单位	1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China 2.China Univ Petr, Sch Sci, Qingdao 266580, Shandong, Peoples R China
推荐引用方式 GB/T 7714	Zhou, Panwang,Zhao, Li. How Does the O-6-Methylation Regulate the Excited-State Decay of Guanine Monomers[J]. JOURNAL OF PHYSICAL CHEMISTRY B,2019,123(1):201-206.
APA	Zhou, Panwang,&Zhao, Li.(2019).How Does the O-6-Methylation Regulate the Excited-State Decay of Guanine Monomers.JOURNAL OF PHYSICAL CHEMISTRY B,123(1),201-206.
MLA	Zhou, Panwang,et al."How Does the O-6-Methylation Regulate the Excited-State Decay of Guanine Monomers".JOURNAL OF PHYSICAL CHEMISTRY B 123.1(2019):201-206.