title: A molecular dynamics calculations of hole transfer rates in DNA strands.
abstract: A computational model, which includes both tunneling and thermal hopping mechanisms, has been applied to study the charge transfer in DNA (GC)n and (AT)n strands. The calculations revealed the crucial role played by the A or G NH2-group vibrations in the hole transfer in both types of strands. Charge-transfer rates in the two strands have been determined based on the molecular dynamics calculations. They are in good agreement with the available experimental data. The modeling approach used here may be employed in the theoretical study of the charge transfer in natural and artificial DNA strands containing AT and GC pairs.
authors.affiliation: Nano-Biomolecular Engineering Science and Technology (n-BEST) Program and Department of Chemistry, University of Arizona, Tucson, Arizona 85721, USA.
authors.forename: Maksym
authors.initials: M
authors.lastname: Volobuyev
authors.forename: Humberto
authors.initials: H
authors.lastname: Saint-Martin
authors.forename: Ludwik
authors.initials: L
authors.lastname: Adamowicz
mesh_terms: D020029:Base Pairing; D003198:Computer Simulation; D004247:DNA / Q000737:chemistry*; D004579:Electron Transport; D008956:Models, Chemical
chemical_list: D004247:DNA