Quantitative calculations of antibody-antigen binding: Steroid-DB3 bindingenergies by the linear interaction energy method

Authors
Chen, JG Wang, RX Taussig, M Houk, KN
Citation
Jg. Chen et al., Quantitative calculations of antibody-antigen binding: Steroid-DB3 bindingenergies by the linear interaction energy method, J ORG CHEM, 66(9), 2001, pp. 3021-3026
Citations number
50
Categorie Soggetti
Chemistry & Analysis","Organic Chemistry/Polymer Science
Journal title
JOURNAL OF ORGANIC CHEMISTRY
ISSN journal
00223263 → ACNP
Volume
66
Issue
9
Year of publication
2001
Pages
3021 - 3026
Database
ISI
SICI code
0022-3263(20010504)66:9<3021:QCOABS>2.0.ZU;2-X
Abstract
Linear interaction energy/molecular dynamics calculations have been used to compute steroid/ antibody binding energies. The absolute binding affinitie s 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 molecul ar origins of the observed binding patterns is provided. The binding energy of an untested steroid is predicted.