FREE ENERGY ANALYSIS OF ESTEROLYTIC ANTIBODY HAPTEN COMPLEXES

酯解抗体48G7与其磷酸盐半抗原31,000结合 比它的生殖系抗体要紧密得多。成熟抗体 包含九种氨基酸，它们与相应的 生殖系分子中的氨基酸。这些体细胞突变都不是 联系半抗原。我们正在使用分子动力学和连续体 了解结合中差异的溶剂法 成熟抗体和生发抗体复合体的自由能。这个 计算机提供的分子可视化软件包 图形实验室(即MidasPlus)已成为 研究。

The esterolytic antibody 48G7 binds its phosphonate hapten 31,000 times more tightly than its germline antibody. The mature antibody contains nine amino acids that are different from the corresponding amino acids in the germline molecule. None of these somatic mutations contact the hapten. We are using molecular dynamics and continuum solvent methods to gain insight into the difference in the binding free energies of the mature and germinal antibody complexes. The molecular visualization software packages offered by the Computer Graphics Laboratory (i.e., MidasPlus) have been useful tools for the research.