Excess Electron Localization in Solvated DNA Bases
Journal Article
·
· Physical Review Letters
- Atomistic Simulation Centre, Queen's University Belfast, Belfast BT7 1NN, Northern Ireland (United Kingdom)
We present a first-principles molecular dynamics study of an excess electron in condensed phase models of solvated DNA bases. Calculations on increasingly large microsolvated clusters taken from liquid phase simulations show that adiabatic electron affinities increase systematically upon solvation, as for optimized gas-phase geometries. Dynamical simulations after vertical attachment indicate that the excess electron, which is initially found delocalized, localizes around the nucleobases within a 15 fs time scale. This transition requires small rearrangements in the geometry of the bases.
- OSTI ID:
- 21567456
- Journal Information:
- Physical Review Letters, Journal Name: Physical Review Letters Journal Issue: 23 Vol. 106; ISSN 0031-9007; ISSN PRLTAO
- Country of Publication:
- United States
- Language:
- English
Similar Records
Impact of solvation on the electronic resonances in uracil
Can an Excess Electron Localise on a Purine Moiety in the Adenine-thymine Watson-Crick Base Pair? A Computational Study
Relaxation dynamics following transition of solvated electrons
Journal Article
·
Mon Jan 27 19:00:00 EST 2025
· Physical Chemistry Chemical Physics
·
OSTI ID:2741565
Can an Excess Electron Localise on a Purine Moiety in the Adenine-thymine Watson-Crick Base Pair? A Computational Study
Journal Article
·
Tue Apr 17 00:00:00 EDT 2007
· International Journal of Quantum Chemistry, 107(12):2224-2232
·
OSTI ID:1012313
Relaxation dynamics following transition of solvated electrons
Journal Article
·
Sat Apr 15 00:00:00 EDT 1989
· J. Chem. Phys.; (United States)
·
OSTI ID:6280235