Solvation effects on hole mobility in the poly G/Poly C duplex

Theoretical calculations of solvation contribution to hole energy in a polynucleotide chain give very low hole mobility values at zero temperature, μ < 10⁻³ cm²/(V s). We calculated hole mobility at physiological temperature for the Poly G/Poly C DNA duplex, which gave substantially larger mobility values. Mobility over the temperature range 20–400 K was calculated. Taking stacking interaction into account substantially increased hole mobility.