DEVELOPMENT OF QUANTITATIVE METHODS FOR STUDYING ELECTROSTATIC COMPLEMENTARITY IN MOLECULAR RECOGNITION AND DRUG DESIGN

Statistical methods are provided for studying electrostatic complementarity between a macromolecular site and its ligand. The methods are tested on the protein ribonuclease T1 and the ligand 2'-guanosine monophosphate. Adjacent charges on the contact atoms between the site and the ligand do not show complementarity although strong complementarity is found between their electrostatic potential surfaces. The build-up of electrostatic complementarity, atom by atom, is traced. Complementarity appears to be a property of the whole and not simply related to constituent parts.