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To search for new drugs, catalysts, and other useful molecular structures, chemists riff on known chemical themes, assemble chemical libraries with combinatorial methods, and gather ideas from experimentally derived structure-function relationships. Even so, David N. Beratan of Duke University and his colleagues argue that today's experimental and theoretical methods for designing molecules can investigate only tiny plots of the vast landscape of possible chemical structures (J. Am. Chem. Soc. 2006, 128, 3228).
In an effort to bushwhack into more of that territory, Beratan, Weitao Yang, and their colleagues have developed a molecular-design framework based on a "linear combination of atomic potentials," which theoretically can represent any molecule. In goes a target property, such as electronic polarizability, together with a limited roster of molecular fragments. Out comes a "property landscape" whose highest point corresponds to the molecule that is optimal for the target property.
The most ambitious combinatorial chemists might be able to investigate mere millions of structures, Beratan says, but his team's new technique can, for some properties, troll through a billion trillion possible structures.
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