title: Conformations consistent with charge migration observed in DNA and RNA X-ray structures.
abstract: Electron holes are known to migrate along the DNA or RNA duplexes and to localize preferentially on successive guanines. The stationary point conformations of Gua pairs that can trap or let pass these holes have been characterized by quantum chemistry calculations. Here we show their recurrent occurrence in DNA and RNA X-ray structures, often in quadruplex conformations or in interaction with proteins, ligands or metal ions. These findings give support to the biological, possibly regulatory, roles of charge migration in cell functioning.
authors.affiliation: Unite de Boinformatique génomique et structurale, Université Libre de Bruxelles CP165/61, 50 avenue Roosevelt, 1050 Brussels, Belgium. mrooman@ulb.ac.be
authors.forename: Marianne
authors.initials: M
authors.lastname: Rooman
authors.forename: Emilie
authors.initials: E
authors.lastname: Cauët
authors.forename: Jacques
authors.initials: J
authors.lastname: Liévin
authors.forename: René
authors.initials: R
authors.lastname: Wintjens
mesh_terms: D018360:Crystallography, X-Ray; D004247:DNA / Q000737:chemistry*; D004583:Electrons; D008958:Models, Molecular; D009690:Nucleic Acid Conformation; D011789:Quantum Theory; D012313:RNA / Q000737:chemistry*
chemical_list: D012313:RNA; D004247:DNA