Quantitative calculations of antibody--antigen binding: steroid--DB3 binding energies by the linear interaction energy method

J Org Chem. 2001 May 4;66(9):3021-6. doi: 10.1021/jo001619m.

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.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Algorithms
  • Antibodies / chemistry*
  • Antigen-Antibody Reactions*
  • Binding Sites
  • Chemical Phenomena
  • Chemistry, Physical
  • Computational Biology
  • HLA-D Antigens / immunology*
  • HLA-DRB3 Chains
  • Models, Molecular
  • Molecular Conformation
  • Steroids / chemistry*
  • Thermodynamics

Substances

  • Antibodies
  • HLA-D Antigens
  • HLA-DRB3 Chains
  • Steroids