Excess Electron Localization in Solvated DNA Bases

Journal Article · Fri Jun 10 00:00:00 EDT 2011 · Physical Review Letters

DOI:https://doi.org/10.1103/PHYSREVLETT.106.238108· OSTI ID:21567456

Smyth, Maeve; Kohanoff, Jorge ^[1]

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1. 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, Vol. 106, Issue 23; Other Information: DOI: 10.1103/PhysRevLett.106.238108; (c) 2011 American Institute of Physics; ISSN 0031-9007
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
AFFINITY
DNA
ELECTRONS
GEOMETRY
LIQUIDS
MOLECULAR DYNAMICS METHOD
SIMULATION
SOLVATION
CALCULATION METHODS
ELEMENTARY PARTICLES
FERMIONS
FLUIDS
LEPTONS
MATHEMATICS
NUCLEIC ACIDS
ORGANIC COMPOUNDS