Electrostatic components of drug-receptor recognition. I. Structural and sequence analogues of DNA polynucleotides.

The electrostatic fields associated with the important biological receptor DNA have been studied by means of stereoscopic displays to investigate drug-receptor recognition processes. This revealed great differences between A- and B-type structures and enabled significant nucleotide sequence effects to be detected for the latter helix. These variations were further investigated by topological analysis of the surface potential in the two grooves of the B-DNA duplex at different radii from the helix axis. This made it possible to characterize the potential surface and to allocate curvature changes to specific atomic groupings. A general finding was that larger potential fields were found in the space encompassed by the narrow groove with strong potential gradients from the ends of the helix to the centre in both grooves. This gradient may provide a motive force for translating small molecules on the surface of a polynucleotide.