FREE ENERGY ANALYSIS OF ESTEROLYTIC ANTIBODY HAPTEN COMPLEXES

酯溶解抗体48G7结合其膦酸酯半抗原31，000 比它的生殖系抗体紧密一倍。 成熟抗体 含有九种氨基酸， 生殖细胞分子中的氨基酸。 这些体细胞突变 接触半抗原。 我们使用分子动力学和连续介质 溶剂方法，以了解结合的差异 成熟抗体复合物和未成熟抗体复合物的自由能。 的 计算机提供的分子可视化软件包 图形实验室（即，MidasPlus）一直是 research.

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.