Distance Geometry Receptor Mapping

克里彭博士正在研究如何理解 小分子与生物受体的特异性结合 大分子 最好直接测定 这种复合物的结构，但所需的晶体学 和/或NMR研究要比 简单地测量结合常数。所需要的是一种 一种客观推断受体位点几何形状的方法， 能量学只给出了一系列 化合物. 理想的方法是完全客观的， 独立于研究者的假设。 克里彭博士继续他的数学发展 受体-配体相互作用的模型。 这涉及 结合能的建模，同时允许配体 假设他们的能量允许的全部范围 网站内的配置。 没有其他人在开发 这种复杂程度的方法，很明显， 已知结构的蛋白质的模型可以维斯- A-Vis实验，从而为未知的模型提供了信心 proteins.

Dr. Crippen is working on the problem of understanding the specific binding of small molecules to biological receptor macromolecules. It is preferable to determine directly the structure of such complexes but the required crystallographic and/or NMR studies are much more difficult to carry out than simply measuring the binding constant. What is needed is a method of objectively deducing receptor site geometry and energetics given only the binding constants for a series of compounds. The ideal method would be completely objective and independent of assumptions by the investigator. Dr. Crippen is continuing his development of mathematical models for receptor-ligand interactions. This involves the modelling of binding energies while allowing the ligands to assume their full range of energetically allowed conformations within the site. No one else is developing methods at this level of sophistication and it is clear that the models for proteins of known structure can be tested vis- a-vis experiment thus giving confidence in the model for unknown proteins.