DICP OpenIR
How Does the O-6-Methylation Regulate the Excited-State Decay of Guanine Monomers
Zhou, Panwang1; Zhao, Li2
Corresponding AuthorZhou, Panwang(pwzhou@dicp.ac.cn)
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY B
2019-01-10
ISSN1520-6106
DOI10.1021/acs.jpcb.8b08606
Volume123Issue:1Pages:201-206
Funding ProjectNational Natural Science Foundation of China[21773238] ; National Natural Science Foundation of China[21503224]
Funding OrganizationNational 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
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
WOS KeywordINTRINSIC REACTION COORDINATE ; TIME-RESOLVED FLUORESCENCE ; O-6-METHYLGUANINE-DNA METHYLTRANSFERASE ; PROMOTER HYPERMETHYLATION ; NONRADIATIVE DECAY ; DYNAMICS ; CYTOSINE ; DNA ; 5-METHYLCYTOSINE ; MECHANISMS
AbstractIn 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.
Language英语
Funding OrganizationNational 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
WOS IDWOS:000455560800027
PublisherAMER CHEMICAL SOC
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166231
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhou, Panwang
Affiliation1.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
Recommended Citation
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.
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