A KNOWLEDGE-BASED MODEL OF DNA HYDRATION

The aqueous hydration of DNA is an important aspect of its structure, which is of direct relevance to mechanisms of radiation damage. We hav e made a quantitative analysis of solvent interactions within hydrogen bonding distance of polar atoms of oligonucleotides using 12 B-DNA ol igonucleotide crystal structures. The distribution of water molecules around the four bases, the sugar residues and the phosphate groups wer e generated and analysed both qualitatively and quantitatively. These data have then been used in a knowledge-based method to generate the l ikely hydration sites around a canonical B-DNA conformation in order t o generate models of use in track studies of radiation damage.