Thymine dimer splitting in the T<>T-G trinucleotide model system: a semiclassical dynamics and TD-DFT study

Shuai Yuan; Zhi Shen; Wenying Zhang; Yusheng Dou; Glenn V Lo

doi:10.1016/j.ijbiomac.2014.02.046

Thymine dimer splitting in the T<>T-G trinucleotide model system: a semiclassical dynamics and TD-DFT study

Int J Biol Macromol. 2014 May:66:267-72. doi: 10.1016/j.ijbiomac.2014.02.046. Epub 2014 Feb 28.

Authors

Shuai Yuan¹, Zhi Shen¹, Wenying Zhang¹, Yusheng Dou², Glenn V Lo³

Affiliations

¹ Institute of Bioinformatics, Chongqing University of Posts and Telecommunications, Chongqing, 400065, PR China.
² 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.
³ Department of Physical Sciences, Nicholls State University, PO Box 2022, Thibodaux, LA 70310, USA.

PMID: 24589472
DOI: 10.1016/j.ijbiomac.2014.02.046

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.

Keywords: Electrons transfer; Photodissociation; Semiclassical dynamics simulation; Thymine dimer.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Electrons
Guanine / metabolism
Models, Biological
Pyrimidine Dimers
Thymine / metabolism*

Substances

Pyrimidine Dimers
Guanine
Thymine