title: Interaction of low-energy electrons with the purine bases, nucleosides, and nucleotides of DNA.
abstract: The authors report results from computational studies of the interaction of low-energy electrons with the purine bases of DNA, adenine and guanine, as well as with the associated nucleosides, deoxyadenosine and deoxyguanosine, and the nucleotide deoxyadenosine monophosphate. Their calculations focus on the characterization of the pi* shape resonances associated with the bases and also provide general information on the scattering of slow electrons by these targets. Results are obtained for adenine and guanine both with and without inclusion of polarization effects, and the resonance energy shifts observed due to polarization are used to predict pi* resonance energies in associated nucleosides and nucleotides, for which static-exchange calculations were carried out. They observe slight shifts between the resonance energies in the isolated bases and those in the nucleosides.
authors.affiliation: A. A. Noyes Laboratory of Chemical Physics, California Institute of Technology, Pasadena, California 91125, USA.
authors.forename: Carl
authors.initials: C
authors.lastname: Winstead
authors.forename: Vincent
authors.initials: V
authors.lastname: McKoy
mesh_terms: D000225:Adenine / Q000737:chemistry; D003198:Computer Simulation; D004247:DNA / Q000737:chemistry* / Q000648:ultrastructure; D004249:DNA Damage; D004583:Electrons; D006147:Guanine / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D009705:Nucleosides / Q000737:chemistry*; D009711:Nucleotides / Q000737:chemistry*; D011687:Purines / Q000737:chemistry*
chemical_list: D009705:Nucleosides; D009711:Nucleotides; D011687:Purines; D006147:Guanine; D004247:DNA; D000225:Adenine