title: Are radical cation states delocalized over GG and GGG hole traps in DNA?
abstract: Recently, Kurnikov et al. (J. Phys. Chem. B 2002, 106, 7) have shown that solvation of DNA duplexes destabilizes holes of sizes larger than three base pairs. In this paper, we consider the effects of solvation and internal reorganization on the hole charge distribution in sequences 5'-X-GG-Y-3'. Radical cation states in DNA are found to be localized to a single guanine site independent of the nature of adjacent base pairs.
authors.affiliation: Institució Catalana de Recerca i Estudis Avançats, Institute of Computational Chemistry, Universitat de Girona, 17071 Girona, Spain. alexander.voityuk@icrea.es
authors.forename: Alexander A
authors.initials: AA
authors.lastname: Voityuk
mesh_terms: D001482:Base Composition; D020029:Base Pairing; D001703:Biophysics / Q000379:methods; D002412:Cations / Q000737:chemistry*; D002627:Chemistry, Physical / Q000379:methods; D004247:DNA / Q000737:chemistry*; D004583:Electrons; D006147:Guanine / Q000737:chemistry*; D015233:Models, Statistical; D010100:Oxygen / Q000737:chemistry; D012997:Solvents; D013816:Thermodynamics
chemical_list: D002412:Cations; D012997:Solvents; D006147:Guanine; D004247:DNA; D010100:Oxygen