DNA base damage: A Car-Parrinello molecular dynamics study of guanine and thymine with an OH radical

Y. Wu, C. J. Mundy, M. E. Colvin, R. Car

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

The Car-Parrinello molecular dynamics 1 (CPMD) method has proven itself to be one of the most successful techniques in elucidating important chemical phenomena. In a previous study we performed an exhaustive study of the possible chemical reactions that can occur when guanine interacts with an OH radical in the gas phase3 We first examined all possible reactions of thymine with an OH radical in the gas phase with both CPMD and static quantum chemical mechanisms. Through WC analysis we find that sigma-electron loss is responsible for the hydrogen atom transfer to form a thymine cation radical and water. We also performed reactions of the aforementioned DNA bases in the presence of explicit water. Our results here will be discussed as well as a comparison to calculations performed with static quantum chemical solvent models.

Original languageEnglish (US)
Title of host publication2003 Nanotechnology Conference and Trade Show - Nanotech 2003
EditorsM. Laudon, B. Romanowicz
Pages5-6
Number of pages2
StatePublished - Dec 1 2003
Event2003 Nanotechnology Conference and Trade Show - Nanotech 2003 - San Francisco, CA, United States
Duration: Feb 23 2003Feb 27 2003

Publication series

Name2003 Nanotechnology Conference and Trade Show - Nanotech 2003
Volume1

Other

Other2003 Nanotechnology Conference and Trade Show - Nanotech 2003
CountryUnited States
CitySan Francisco, CA
Period2/23/032/27/03

All Science Journal Classification (ASJC) codes

  • Engineering(all)

Keywords

  • DNA base damage
  • Guanamine
  • Molecular dynamics
  • OH radical
  • Thymine

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  • Cite this

    Wu, Y., Mundy, C. J., Colvin, M. E., & Car, R. (2003). DNA base damage: A Car-Parrinello molecular dynamics study of guanine and thymine with an OH radical. In M. Laudon, & B. Romanowicz (Eds.), 2003 Nanotechnology Conference and Trade Show - Nanotech 2003 (pp. 5-6). (2003 Nanotechnology Conference and Trade Show - Nanotech 2003; Vol. 1).