Details
| Original language | English |
|---|---|
| Pages (from-to) | 2011-2015 |
| Number of pages | 5 |
| Journal | ChemPhysChem |
| Volume | 11 |
| Issue number | 9 |
| Early online date | 14 Jun 2010 |
| Publication status | Published - 21 Jun 2010 |
Abstract
The electronic structure during the formation of a cyclobutane pyrimidine dimer (CPD) between two thymine bases is investigated using semi-empirical and first-principles approaches. The dimerization of two isolated thymine bases is found to have no barrier or a very small barrier in agreement with previous studies suggesting low photostability of DNA. The well-known high photostability of DNA can only be explained taking other factors into account. We investigate the role of the exciton location in the particular environment. Different model systems, from isolated thymine bases to an oligonucleotide in aqueous solution, are discussed. Analysis of the frontier orbitals allows one to understand the connection between the location of the exciton, the relative orientation of the thymine bases, and the observed reactivity.
Keywords
- Density functional calculations, DNA, Frontier orbitals, Photochemistry, Potential energy surfaces
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Atomic and Molecular Physics, and Optics
- Chemistry(all)
- Physical and Theoretical Chemistry
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
In: ChemPhysChem, Vol. 11, No. 9, 21.06.2010, p. 2011-2015.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - The formation of DNA photodamage
T2 - The role of exciton localization
AU - Rössle, Shaila
AU - Friedrichs, Jana
AU - Frank, Irmgard
PY - 2010/6/21
Y1 - 2010/6/21
N2 - The electronic structure during the formation of a cyclobutane pyrimidine dimer (CPD) between two thymine bases is investigated using semi-empirical and first-principles approaches. The dimerization of two isolated thymine bases is found to have no barrier or a very small barrier in agreement with previous studies suggesting low photostability of DNA. The well-known high photostability of DNA can only be explained taking other factors into account. We investigate the role of the exciton location in the particular environment. Different model systems, from isolated thymine bases to an oligonucleotide in aqueous solution, are discussed. Analysis of the frontier orbitals allows one to understand the connection between the location of the exciton, the relative orientation of the thymine bases, and the observed reactivity.
AB - The electronic structure during the formation of a cyclobutane pyrimidine dimer (CPD) between two thymine bases is investigated using semi-empirical and first-principles approaches. The dimerization of two isolated thymine bases is found to have no barrier or a very small barrier in agreement with previous studies suggesting low photostability of DNA. The well-known high photostability of DNA can only be explained taking other factors into account. We investigate the role of the exciton location in the particular environment. Different model systems, from isolated thymine bases to an oligonucleotide in aqueous solution, are discussed. Analysis of the frontier orbitals allows one to understand the connection between the location of the exciton, the relative orientation of the thymine bases, and the observed reactivity.
KW - Density functional calculations
KW - DNA
KW - Frontier orbitals
KW - Photochemistry
KW - Potential energy surfaces
UR - http://www.scopus.com/inward/record.url?scp=77953924434&partnerID=8YFLogxK
U2 - 10.1002/cphc.201000081
DO - 10.1002/cphc.201000081
M3 - Article
C2 - 20449863
AN - SCOPUS:77953924434
VL - 11
SP - 2011
EP - 2015
JO - ChemPhysChem
JF - ChemPhysChem
SN - 1439-4235
IS - 9
ER -