Volume 87 Issue 40 | p. 37 | Concentrates
Issue Date: October 5, 2009

Structure Prediction Cautionary Tale

Uneven analysis of crystal polymorphs suggests that extra caution is required with computational prediction of crystal structures
Department: Science & Technology
Keywords: crystals, polymorphs, structure prediction

A given chemical compound, depending on the conditions, can adopt multiple crystal structures known as polymorphs. Predicting these polymorphs in order to control the crystallization process is a long-sought goal, and it is critical in drug development. But making such predictions remains a tough job. Adam J. Matzger and Saikat Roy of the University of Michigan have taken a close look at the accuracy of predicting polymorphs by revisiting the crystallization of 6-amino-2-phenylsulfonylimino-1,2-dihydropyridine . . .

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