title: Quantitative calculations of antibody--antigen binding: steroid--DB3 binding energies by the linear interaction energy method.
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.
authors.affiliation: Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569, USA.
authors.forename: J
authors.initials: J
authors.lastname: Chen
authors.forename: R
authors.initials: R
authors.lastname: Wang
authors.forename: M
authors.initials: M
authors.lastname: Taussig
authors.forename: K N
authors.initials: KN
authors.lastname: Houk
mesh_terms: D000465:Algorithms; D000906:Antibodies / Q000737:chemistry*; D000937:Antigen-Antibody Reactions; D001665:Binding Sites; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D019295:Computational Biology; D006681:HLA-D Antigens / Q000276:immunology*; D059826:HLA-DRB3 Chains; D008958:Models, Molecular; D008968:Molecular Conformation; D013256:Steroids / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D000906:Antibodies; D006681:HLA-D Antigens; D059826:HLA-DRB3 Chains; D013256:Steroids