Related Experiment Videos
Quantitative calculations of antibody--antigen binding: steroid--DB3 binding energies by the linear interaction
1Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569, USA.
The Journal of Organic Chemistry
|April 28, 2001
Abstract:
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.