Rapid Location of the Preferred Interaction Sites between Small Polar Molecules and Macromolecules. I. Binding of Water to the Component Units of Nucleic Acids

An approximate procedure for the rapid detection of favored sites for the location of bound water on macromolecules has been developed with the aid of accurate electrostatic energy calculations. The method also enables us to picture the lability of the bound water molecules around the substrate. As an application the method has been used to study the interaction surface between nucleic acid components and a water molecule.