title: Excess electron localization in solvated DNA bases.
abstract: 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.
authors.affiliation: Atomistic Simulation Centre, Queen's University Belfast, Belfast, Northern Ireland, United Kingdom.
authors.forename: Maeve
authors.initials: M
authors.lastname: Smyth
authors.forename: Jorge
authors.initials: J
authors.lastname: Kohanoff
mesh_terms: D004247:DNA / Q000737:chemistry*; D004583:Electrons; D005740:Gases; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry*; D013941:Thymine / Q000737:chemistry; D013997:Time Factors; D014867:Water / Q000737:chemistry*
chemical_list: D005740:Gases; D012997:Solvents; D014867:Water; D004247:DNA; D013941:Thymine