Phase II funding, to begin in March 2006, will support further exploratory computational work as well as laboratory syntheses to verify theory. Initial Phase I funding by the Defense Advanced Research Projects Agency (DARPA) enabled the researchers to demonstrate the technique's feasibility. The research is supported by a Defense Advance Research Project Agency (DARPA) "grand challenge" initiative seeking radically new approaches to speed searches for the most favorable chemical compounds, Beratan and Yang said. That talk will be part of a symposium organized by Yang. on Tuesday, March 28, 2006, in Room B304 of the Georgia World Congress Center during a national meeting of the American Chemical Society in Atlanta. In their JACS paper, the Duke researchers wrote that LCAP "continuously links all possible molecules." As a result, it could be used "as a scheme to build up libraries of chemical potential functions that can be 'snapped together' to build the analytically exact electron-nuclear attraction potential for a whole molecule to put together from the chemical groups."īeratan will also describe the work in a presentation at about 3:30 p.m.
"We introduce an approach that 'smooths out' the chemical properties in the space of discrete target structures and thus facilitate property optimization." "Each molecule is unique in structure and properties, and no set of continuous variables categorizes properties in the molecular space," their research paper said. "The purposeful design of molecules with optimized properties is daunting because the number of accessible stable candidate molecules is immense," wrote Beratan, fellow chemistry professor Yang and research associates Mingliang Wang and Xiangqian Hu in the JACS paper. Fuji at a different location in this space," he said. And for each application there would be a different Mt. "Down in the 'basin' would be other molecules that are average to poor from the standpoint of that application. "So for one such application, the 'peak' might be the perfect drug from the standpoint of binding to a protein, Beratan explained. On the more-ordered landscape their calculations allow the best choices to extend above the rest, like the computer equivalent of the perfectly symmetrical Mt. The mathematics of this process can also be envisioned graphically as bringing order to a huge jumbled surface that represents the properties of all possible molecules, Beratan and Yang said. The best, or "optimal," candidates for a given use would emerge through a computed process of accepting or rejecting various building block combinations. Those searches would quickly sort through all the possible molecular building blocks assembled within a computer-calculated "space" containing the multitude of possible molecules, according to the researchers. The JACS article's authors wrote that using LCAP would enable targeted searches for the best molecules exhibiting various key chemical or physical properties. LCAP, whose use in simulating and characterizing molecular behavior was pioneered by Yang's research team at Duke, accounts for energy relationships between electrons and associated nuclei in the atoms making up all possible molecules. This property, called a "linear combination of atomic potentials" (LCAP), is applicable to all molecules. Their technique - for which they are seeking a patent and recently received renewed federal exploratory funding - focuses on a certain universal property of molecules. 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 method would address the "daunting" fact that "that there aren't enough atoms in the universe to make all the reasonable-sized molecules that could be made," said Duke chemistry professor David Beratan. 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.
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