Methods of Crystal and Molecular Structure Determination

赫伯特·豪普特曼博士得到了理论和计算化学计划的资助，继续他的工作，将直接方法应用于蛋白质晶体结构的解决方案。直接法技术在解决中小分子X射线晶体结构测定中的“相问题”方面取得了很大的成功。Hauptman及其同事目前使用的方法试图将这种强大的方法与其他目前使用的技术相结合，以帮助确定蛋白质的晶体结构。所提出的研究的一个潜在好处是一种快速和常规的技术来确定大的酶结构的三维结构。更详细地了解酶的结构和功能是设计治疗许多传染病的药物的第一步。Herbert Hauptman博士和Jerome Karle博士获得了1985年诺贝尔化学奖，以表彰他们对发展解决X射线结晶学中的位相问题的直接方法的贡献。这种方法现在在世界各地被常规用于自动解决中小分子的X射线晶体结构。豪普特曼目前的研究试图将直接方法与其他当前的相移技术相结合，如同构置换和反常色散，以开发更强大的工具来解决具有生物重要性的大分子物种的晶体结构。

Dr. Herbert Hauptman is supported by a grant from The Theoretical and Computational Chemistry Program to continue his work in the application of direct methods to the solution of protein crystal structures. The direct method techniques have been very successful in solving the difficult "phase problem" associated with the determination of X-ray crystal structures of small and medium sized molecules. The current approach being used by Hauptman and coworkers attempts to combine this powerful method with other currently used techniques to assist in the determination of crystal structures for proteins. A potential benefit of the proposed research is a rapid and routine technique for the determination of 3 dimensional structures of large enzyme structures. A more detailed understanding of enzyme structure and function is the first step in designing drugs to treat many infectious diseases. Drs. Herbert Hauptman and Jerome Karle received the 1985 Nobel Prize in Chemistry for their contributions to the development of the direct method for solving the phase problem in X-ray crystallography. This method is now used routinely throughout the world for automated solution of X-ray crystal structures of small and medium sized molecules. Hauptman's current research attempts to combine direct methods with other current phasing techniques such as isomorphous replacement and anomalous dispersion in order to develop a more powerful tool for solving crystal structures of biologically important macromolecular species.