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Science  11 Aug 2006:
Vol. 313, Issue 5788, pp. 739e
DOI: 10.1126/science.313.5788.739e

Like a beginning yoga student, some molecules just can't bend into certain positions. Chemical bonds and hydrophobic interactions can lock up a section of a protein or other macromolecule and prevent it from flexing and rotating. Researchers can home in on limber and stiff molecular segments with the program FIRST from biophysicist Michael Thorpe's group at Arizona State University, Tempe. Free for academics, the software doesn't predict how a protein or DNA strand will fold, but it can quickly determine the range of possible shapes. Such information is useful to scientists studying how a protein binds to a drug, or how the shell of a virus takes shape. Included is an image of the bacterial enzyme barnase in which red denotes the rigid strands.

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