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Academic Lectures / Courses
CMI Webinar - "Computational Tools for Molecular Design"
Department / Organization: CMI
Wednesday, March 22, at Noon: Presented by Dr. Theresa Windus (ISU and Ames Lab) and Dr. Benjamin Hay (Supramolecular Design Institute)
Computer-aided molecular design holds the promise to change the way we do research by dramatically decreasing the time and expense associated with the development of new reagents and materials. Although many potential applications exist in chemistry, software for computer-aided molecular design has not been available outside of the pharmaceutical industry. General computational tools are being developed to overcome this limitation. These tools include HostDesigner software for efficiently building and ranking 3D molecular structures, and ParFit software to automate the parameterization of low cost molecular mechanics methods used to obtain more accurate evaluations of computer-generated molecules. In addition, methods are under development to enable advanced structure evaluation through the use of high-level ab initio models. In collaboration with experimental CMI researchers, these computational design tools are being used to guide the development of lanthanide extractants and flotation agents for lanthanide minerals.