Researchers at the William R. Wiley Environmental Molecular Sciences Laboratory of the Pacific Northwest National Laboratory have developed a powerful computer program for designing new moleculars that bind with metal ions-an application that is crucial for environmental cleanup and waste-processing operations that seek to detect or recover metals from solutions. The program, called HostDesigner, automatically "builds" new molecular structures in the computer and screens them to see which ones are most effective at binding the metal of interest. The software was modeled after similar programs used by the pharmaceutical industry to design molecules that bind to proteins. Traditionally, discovering molecules that bind strongly to metals was a time-consuming and expensive process that relied on trial-and-error chemical synthesis. More recently, scientists have used computers to "build" and evaluate potential molecules before synthesizing them, but even this was a laborious process that required days to screen a few dozen candidates. In contrast, HostDesigner can evaluate millions of structures per minute on a desktop computer. The result is a less costly and faster approach to designing "ligands" -- molecules that attach to another chemical entity, such as another molecule, an atom, or an ion. For environmental remediation, ligands are used to bind to harmful metal ions, making it possible to detect or remove contaminants such as radioactive metals from solutions. The ability to design more effective ligands also holds significant promise for many other applications, such as the development of new pharmaceuticals, cleanup of wastewater, and other industrial processes. See additional story on the Office of Science Website.

Program Contact: Roland Hirsch

Back to ERSD News

7/29/02