Professor Drueckhammer proposes to develop a general computer-based design method for molecular recognition using the software CAVEAT. CAVEAT will first be used to identify structures on which to position functional groups in a precise relative orientation for the desired molecular recognition. Sialic acid receptors, PNA mimics for DNA recognition, and zinc and copper ion receptors will be designed and prepared during the course of this work. A collaboration with the CAVEAT developer will also enable the design of new CAVEAT databases which have host scaffoldings which are more easily synthesized.
With this award, the Organic and Macromolecular Chemistry Program is supporting the research of Dr. Dale G. Drueckhammer of the Department of Chemistry at the State University of New York in Stony Brook. Dr. Drueckhammer and his students will work on the development of computer based methods to design and synthesize small molecule receptors. They will be designing and preparing molecules capable of carbohydrate recognition, DNA recognition and metal ion binding. The work also has potential broader implications in being able to rationally design and synthesize a variety of sensing devices. Students trained during the course of this interdisciplinary work will be learning both computational and synthetic organic chemistry and, as such, gaining skills needed by the pharmaceutical and speciality chemicals industries.
