Improved Modeling Techniques for Metal-based Biologicals (NSF SCHOLAR IN RESIDENCE AT NIH)

University Of Memphis, Memphis TN

Investigators

Abstract

Dr. Thomas Cundari of the University of Memphis is supported by the Inorganic, Bioinorganic and Organometallic Chemistry Program as an "NSF Scholar in Residence at NIH," to conduct research on developing rapid and approximate techniques for modeling transition elements as they exist in biological situations, and on validating such techniques in specific applications. Artifical intelligence techniques will be integrated with molecular mechanics and semiemperical quantum mechanics for rapid and reliable modeling of metals in biology in medicine. Metal ions are critically important in many biological processes, including a large number that are highly significant in medicine. Currently available computer-modeling techniques are not readily applicable to dealing with species such as the technetium complexes that are important radiopharmaceuticals. This program combines the experience of the computer chemistry group at Memphis with that of the NIH Advanced Biomedical Computing Center to devise approximate computer-modeling methods that can be used by working scientists who are not full-time computer-chemistry specialists.