title: Systematic study of soft X-ray spectra of poly(Dg).poly(Dc) and poly(Da).poly(Dt) DNA duplexes.
abstract: In the present work, we have undertaken a combined experimental and theoretical study of X-ray spectroscopies for DNA base pairs, more precisely near-edge X-ray absorption, X-ray emission, and resonant inelastic X-ray scattering applied to poly(dG).poly(dC) and poly(dA).poly(dT) DNA duplexes. We have derived several conclusions on the nature of these X-ray spectra: the stacking of pairs has very little influence on the spectra; the spectra of a DNA composed of mixed Watson-Crick base pairs are well reproduced by linear combinations of GC and AT base pairs involved; the amine and imine nitrogens show noticeable differences as building blocks in the absorption, emission, and resonant emission spectra. The calculated spectra are in good agreement with experimental results. The ramifications of these conclusions for the use of X-ray spectroscopy for DNA are discussed.
authors.affiliation: Department of Theoretical Chemistry, School of Biotechnology, Royal Institute of Technology, S-106 91 Stockholm, Sweden.
authors.forename: Weijie
authors.initials: W
authors.lastname: Hua
authors.forename: Hiroyuki
authors.initials: H
authors.lastname: Yamane
authors.forename: Bin
authors.initials: B
authors.lastname: Gao
authors.forename: Jun
authors.initials: J
authors.lastname: Jiang
authors.forename: Shuhua
authors.initials: S
authors.lastname: Li
authors.forename: Hiroyuki S
authors.initials: HS
authors.lastname: Kato
authors.forename: Maki
authors.initials: M
authors.lastname: Kawai
authors.forename: Takaki
authors.initials: T
authors.lastname: Hatsui
authors.forename: Yi
authors.initials: Y
authors.lastname: Luo
authors.forename: Nobuhiro
authors.initials: N
authors.lastname: Kosugi
authors.forename: Hans
authors.initials: H
authors.lastname: Agren
mesh_terms: D020029:Base Pairing; D004247:DNA / Q000737:chemistry*; D011067:Poly dA-dT / Q000737:chemistry*; D011089:Polydeoxyribonucleotides / Q000737:chemistry*; D013052:Spectrometry, X-Ray Emission
chemical_list: D011089:Polydeoxyribonucleotides; C016681:poly(dG).poly(dC); D011067:Poly dA-dT; D004247:DNA