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

孟菲斯大学的托马斯Cundari博士是由无机，生物无机和有机化学计划作为“NSF学者在美国国立卫生研究院的住宿”，进行研究开发快速和近似的技术建模过渡元素，因为它们存在于生物学的情况下，并在验证这些技术在特定的应用。生物智能技术将与分子力学和半经验量子力学相结合，以快速可靠地模拟生物医学中的金属离子。金属离子在许多生物过程中至关重要，包括大量在医学中非常重要的金属离子。目前可用的计算机建模技术并不容易适用于处理的物种，如锝配合物是重要的放射性药物。该计划结合了孟菲斯计算机化学小组的经验和NIH高级生物医学计算中心的经验，设计出可供非全职计算机化学专家的工作科学家使用的近似计算机建模方法。

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.