Density Functional MO Study on Hydrated Duplex DNA:

Effect of Water Molecules on HOMO Distribution of DNA

Abstract

To elucidate the effect of hydration on the electronic properties of duplex DNA, we investigated the electronic properties of both dry and hydrated DNA duplexes having stacked 10 base-pairs by density functional molecular orbital (MO) calculations. The water molecules bound to the minor groove of DNA were found to contribute to the MO distributions around the HOMO, indicating the possibility that these water molecules can be directly involved in the process of hole transfer through DNA. On the other hand, the water molecules bound to the backbones of DNA have no remarkable effect on the MO distributions around HOMO.