Modeling--A Tool for Experimentalists

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Science  21 Sep 2001:
Vol. 293, Issue 5538, pp. 2277-2279
DOI: 10.1126/science.293.5538.2277

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Molecular modeling comprises a broad range of computer methods that allow chemists to display molecules, to predict their structures, to make short movies of molecular motions, to predict how molecules bind to each other, and even to predict how molecules will react. As molecule modeling becomes more routine and more reliable, experimentalists are increasingly using modeling to guide and improve experiments and to answer questions impossible to examine experimentally. This article discusses numerous approaches to and applications of molecular modeling.