Density-functional calculations of hydrated structures and electronic properties for G-C and A-T base pairs

Stable structures of hydrated G-C and A-T base pairs and their electronic properties were investigated by density functional calculations. The results indicate that G-C and A-T pairs have drastically different patterns of hydration and that the hydration of G-C has a significant effect on the energy levels and spatial distributions of HOMO and HOMO-1. Therefore, the hydrated G-C base pairs in double strand DNAs are expected to change the hole transfer in DNA, because the hole is more readily created at the HOMO distribution site.