Computer modeling streamlines molecule search

Nature : Researchers have been refining a computer modeling tool that can screen millions of organic molecules for specific properties. Once they’ve narrowed down the choices, they hand them off to chemists to synthesize. “It’s how the pharmaceutical people do it: the theorists give a ranking to the experimentalists,” says Alán Aspuru-Guzik of Harvard University. “We’re trying to save experimental time.” Yesterday in Nature Communications, Aspuru-Guzik and colleagues identified the best organic semiconductor yet discovered, in terms of its ability to transport electric charge, and they have passed its structure on to chemists at Stanford University for development. Now the researchers are collaborating with IBM in a search for a new generation of flexible and lightweight solar cells; they are screening molecules for a host of properties involved in converting sunlight into electrical energy.