Applications of molecular graphics for the study of recognition

Molecular recognition depends upon a precise structural complementarity between the pairs of molecules concerned. For example, the strong affinity between an antigen and its specific antibody can be negated by replacement of a single amino-acid residue. The protein beta-lactoglobulin from cows' milk is a member of a family of ligand-binding proteins with dual molecular recognition properties--for ligand and for a target receptor cell. This paper describes the use of molecular mechanics and energy calculations in attempting to understand the basis of such molecular recognition phenomena.