Chen J, Wang R, Taussig M, Houk K N
Department of Chemistry and Biochemistry, University of California, Los Angeles, California 90095-1569, USA.
J Org Chem. 2001 May 4;66(9):3021-6. doi: 10.1021/jo001619m.
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.
线性相互作用能/分子动力学计算已被用于计算类固醇/抗体结合能。计算了10种类固醇与抗体DB3以及一种半抗原与催化抗体1E9的绝对结合亲和力，并与实验结果进行了比较。对观察到的结合模式的分子起源进行了详细分析。预测了一种未测试类固醇的结合能。
