title: Computational model of hole transport in DNA.
abstract: A computational model based on the molecular dynamics (MD) simulation for the hole transport in DNA has been developed and applied to study hole current in DNA strands consisting of different numbers of GC pairs. The approach is based on the hopping mechanism which is thermally activated. The calculations show that the hole hopping intensifies with the temperature and the transport rate increases in agreement with the experimental evidence. It is also determined that the degree of structural ordering in the DNA strand enhances the hole conductivity and reasons are provided why this may occur.
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: Ludwik
authors.initials: L
authors.lastname: Adamowicz
mesh_terms: D020029:Base Pairing; D003198:Computer Simulation; D004247:DNA / Q000737:chemistry*; D004553:Electric Conductivity; D008956:Models, Chemical; D016062:Porosity; D011789:Quantum Theory; D013696:Temperature
chemical_list: D004247:DNA