Methods of Crystal and Molecular Structure Determination

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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.