Charge transfer through double-strand DNA and its base-mismatched ones: Theoretical analysis based on semiempirical molecular orbital calculations

To elucidate the effect of DNA base-mismatch on the charge transfer through DNA, we investigated stable structures and electronic properties of double-strand DNA and its base-mismatched ones by semiempirical molecular orbital calculations. Based on these electronic properties, we analyzed the charge transfer by using an I–V simulator based on the Landauer formula. The results indicate that the base-pair mismatches (A–C and G–A) affect the electronic properties around the Fermi level, so that the hole conductivity through double strand DNA is significantly reduced by these mismatches.