TOOLS: Chem Computing Made Simple

Science  10 Aug 2001:
Vol. 293, Issue 5532, pp. 1019
DOI: 10.1126/science.293.5532.1019a

The days when chemists had to synthesize a molecule before they could plumb its nature are long gone thanks to computational chemistry, which makes it possible to predict the properties of molecules. But computational chemistry software is challenging for students and researchers to use, says physical chemist William Polik of Hope College in Holland, Michigan.

So he and student Jordan Schmidt have written WebMO, a simple, Web browser-based interface for using popular chem software packages such as MOPAC and Gaussian. You draw the molecule's structure, and the output—including the molecule's transition states and infrared and nuclear magnetic resonance spectra—appears in an easy-to-understand format. “I see this as lowering the barriers to using computational chemistry,” says Polik. Download the free program here; a more sophisticated version costs $995 for academics.

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