Quantitative Calculations Of Antibody-Antigen Binding: Steroid-Db3 Binding Energies By The Linear Interaction Energy Method

Linear interaction energy/molecular dynamics calculations have been used to compute steroid/ antibody binding energies. The absolute binding affinities of 10 steroids to antibody DB3 and of a hapten to catalytic antibody 1E9 are computed and compared to experiment. A detailed analysis of the molecular origins of the observed binding patterns is provided. The binding energy of an untested steroid is predicted.