A combined molecular dynamics/density-functional theoretical study on the structure and electronic properties of hydrating water molecules in the minor groove of decameric DNA duplex

MD and DFT methods were employed to address the ubiquity of cross-strand-bridging water molecules (CSBW) in the minor groove of the hydrated decameric DNA duplex. This figure shows the average spatial distribution of MOs existing within 0.2 eV from HOMO for the DNA structure obtained by MD, indicating that the hole-transfer is mediated by the ubiquitous CSBWs in the minor groove of the hydrated DNA.