Modeling hole transport in wet and dry DNA.
We present a DFT/classical molecular dynamics model of DNA charge conductivity. The model involves a temperature-driven, hole-hopping charge transfer and includes the time-dependent nonequilibrium interaction of DNA with its molecular environment. We validate our method against a variety of hole transport experiments. The method predicts a significant hole-transfer slowdown of approximately 35% from dry to wet DNA with and without electric field bias. In addition, in agreement with experiments, it also predicts an insulating behavior of (GC)(N) oligomers for 40 < N < 1000, depending on the experimental setup.
Department of Chemistry and Biochemistry, University of Arizona, Tucson, Arizona, USA. pavanell@email.arizona.edu
Michele
M
Pavanello
Ludwik
L
Adamowicz
Maksym
M
Volobuyev
Benedetta
B
Mennucci
D001692:Biological Transport; D004247:DNA / Q000737:chemistry*; D006147:Guanine / Q000737:chemistry; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D009690:Nucleic Acid Conformation; D012997:Solvents / Q000737:chemistry
D012997:Solvents; D006147:Guanine; D004247:DNA