Binding group of oligonucleotides on TiO2 surfaces: Phosphate anions or nucleobases?

Although the immobilization of oligonucleotides (nucleic acid) on mineral surfaces is at basis different biotechnological applications, an atomistic understanding interaction nucleic acid components with titanium dioxide has not yet been achieved. Here, adsorption phosphate anion, four DNA bases (adenine, guanine, thymine, and cytosine) some entire nucleotides dinucleotides TiO2 anatase (1 0 1) surface studied through dispersion-corrected hybrid density functional theory (DFT) calculations. Several configurations are identified for separated entities (phosphate anion or base) then considered when studying nucleotides. The analysis shows that both each base may anchor to in a collaborative synergistic mode. tendency containing guanine present strongest while those made up thymine have lowest energies. Nucleotides based adenine cytosine similar intermediate behavior. Finally, we investigated competing water molecules understand whether presence aqueous solvent, would remain bonded desorb.