Design of Chelating Ligands Using Molecular Modeling

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This Career Advnacement Award for Women is made in the Inorganic, Bioinorganic, and Organometallic Chemistry Program to Dr. Susan C. Jackels of the Chemistry Department, Wake Forest University. The long-term goal of the project is to use computational molecular modeling as a tool for the design of chelating ligands. Large chelating ligands can surround and immobilize, that is, sequester metal ions and are useful in environmental applications for extracting metal ions, including radioactive ones, from solution and concentrating them for other uses. By designing chelating ligands for particular conditions, they may be more effective in separating specific metals. They also have potential in development of metal-containing radiopharmaceuticals for imaging and for therapy. Dr. Jackels has synthesized and characterized ligands of this sort in the past and will through this project add molecular modeling expertise to her repetoire of tools that can be used for design and evaluation of their effectiveness. This award will enable her to collaborate with computational experts at the University of Minnesota and at Battelle Northwest.