Design of Chelating Ligands Using Molecular Modeling

这一女性职业发展奖由无机化学、生物无机化学和有机金属化学项目颁发给维克森林大学化学系的苏珊·C·雅克尔斯博士。该项目的长期目标是使用计算分子模拟作为设计螯合配体的工具。大的螯合配体可以包围和固定金属离子，即隔离金属离子，并在环境应用中用于从溶液中提取金属离子，包括放射性离子，并将其浓缩用于其他用途。通过为特定条件设计螯合配体，它们可能会更有效地分离特定的金属。它们还具有开发用于成像和治疗的含金属放射性药物的潜力。雅克尔斯博士过去曾合成过这类配体，并对其进行了表征，她将通过这个项目为她的一系列工具增添分子建模专业知识，这些工具可用于设计和评估它们的有效性。这一奖项将使她能够与明尼苏达大学和巴特尔西北大学的计算专家合作。

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.