Duke University theoretical chemists are investigating a new computer method that could help scientists identify the best molecules for drugs, electronic devices or an array of other uses. Their method would address the "daunting" fact that "that there arent enough atoms in the universe to make all the reasonable-sized molecules that could be made," said Duke chemistry professor David Beratan.
In an article published in the Friday. Feb. 17, 2006 online issue of the Journal of the American Chemical Society (JACS), Beratan, fellow chemistry professor Weitao Yang and two post doctoral associates proposed a computer-assisted way to find novel and superior materials.
Their technique -- for which they are seeking a patent and recently received renewed federal exploratory funding -- focuses on a certain universal property of molecules. This property, called a "linear combination of atomic potentials" (LCAP), is applicable to all molecules.
Monte Basgall | EurekAlert!
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