Model calculation of the specific hole conductivities of three homopolynucleotides, poly(guanilic acid), poly(adenilic acid) and polythymidine in the presence of water and Na+ ions

Abstract The work presented here is the last step of our research plan to compute the band structure, the mobilities and finally the conductivities of simple, single-stranded DNA models, infinite homopolynucleotides. We have calculated the d.c. specific conductivities of three crystalline, rigid homopolynucleotides: poly(guanilic acid), poly(adenilic acid) and polythymidine in the presence of water and ions using a combined quantum chemical and solid state physical method (Hartree–Fock crystal orbital theory). The obtained specific conductivities are around 10 2 Ω − 1 cm − 1 . The results are compared to the available experimental values. The reliability of our method and the influence of static and dynamic disorder are also discussed. These results can pave the way to future computations, where the structural and dynamical disorder will gradually be introduced (of course in this case an appropriate form of hopping model has to be used).