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

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

Journal of Organic Chemistry 66(9): 3021-3026

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.

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Accession: 047148721

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PMID: 11325266

DOI: 10.1021/jo001619m

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