title: Strain-dependence of the electronic properties in periodic quadruple helical G4-wires.
abstract: The electronic structure of periodic quadruple helix guanine wires, which mimic G4-DNA molecules, was studied as a function of the stacking distance between consecutive planes, by means of first principles density functional theory calculations. We show that, whereas for the native DNA interplane separation of 3.4 A the HOMO- and LUMO-derived bands are poorly dispersive, the bandwidths can be significantly increased when compressive strain is applied along the helical axis. Our findings indicate that efficient band conduction for both holes and electrons can be supported by such wires for stacking distances below 2.6 A, which imply a huge axial deformation with respect to double and quadruple helices in solutions and in crystals.
authors.affiliation: National Center on nanoStructures and bioSystems at Surfaces (S3) of INFM-CNR, c/o Dipartimento di Fisica, Università di Modena e Reggio Emilia, Via Campi 213/A, 41100 Modena, Italy. rosa@unimore.it
authors.forename: Rosa
authors.initials: R
authors.lastname: Di Felice
authors.forename: Arrigo
authors.initials: A
authors.lastname: Calzolari
authors.forename: Anna
authors.initials: A
authors.lastname: Garbesi
authors.forename: Simone S
authors.initials: SS
authors.lastname: Alexandre
authors.forename: José M
authors.initials: JM
authors.lastname: Soler
mesh_terms: D003198:Computer Simulation; D004247:DNA / Q000737:chemistry; D004583:Electrons; D006147:Guanine / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular
chemical_list: D006147:Guanine; D004247:DNA