title: Thymine dimer splitting in the T<>T-G trinucleotide model system: a semiclassical dynamics and TD-DFT study.
abstract: The mechanism leading to bond cleavage of a thymine-thymine cyclobutane dimer (T<>T) in a model system consisting of the dimer flanked by guanine trinucleotide was studied using semiclassical dynamics simulation. Pulsed laser excitation of the guanine molecule is found to cause electron transfer from the guanine molecule to the dimer, which then dissociates via sequential cleavage of the C5C5' and C6C6' bonds. Subsequently, electrons transfer back to the guanine molecule as the dimer splits into two monomers. The splitting of the cyclobutane dimer was found to be in the femtosecond time scale.
authors.affiliation: Institute of Bioinformatics, Chongqing University of Posts and Telecommunications, Chongqing, 400065, PR China.
authors.forename: Shuai
authors.initials: S
authors.lastname: Yuan
authors.affiliation: Institute of Bioinformatics, Chongqing University of Posts and Telecommunications, Chongqing, 400065, PR China.
authors.forename: Zhi
authors.initials: Z
authors.lastname: Shen
authors.affiliation: Institute of Bioinformatics, Chongqing University of Posts and Telecommunications, Chongqing, 400065, PR China.
authors.forename: Wenying
authors.initials: W
authors.lastname: Zhang
authors.affiliation: Institute of Bioinformatics, Chongqing University of Posts and Telecommunications, Chongqing, 400065, PR China; Department of Physical Sciences, Nicholls State University, PO Box 2022, Thibodaux, LA 70310, USA. Electronic address: Yusheng.Dou@nicholls.edu.
authors.forename: Yusheng
authors.initials: Y
authors.lastname: Dou
authors.affiliation: Department of Physical Sciences, Nicholls State University, PO Box 2022, Thibodaux, LA 70310, USA.
authors.forename: Glenn V
authors.initials: GV
authors.lastname: Lo
mesh_terms: D004583:Electrons; D006147:Guanine / Q000378:metabolism; D008954:Models, Biological; D011740:Pyrimidine Dimers; D013941:Thymine / Q000378:metabolism*
chemical_list: D011740:Pyrimidine Dimers; D006147:Guanine; D013941:Thymine
keywords: Electrons transfer; Photodissociation; Semiclassical dynamics simulation; Thymine dimer