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Article: Shaking and baking to atomic positions. (data research time lessened on position of atoms in molecules)
- Article from:
- Science News
- Article date:
- August 22, 1992
- Author:
CopyrightCOPYRIGHT 1992 Science Service, Inc. This material is published under license from the publisher through the Gale Group, Farmington Hills, Michigan. All inquiries regarding rights should be directed to the Gale Group. (Hide copyright information)
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An expert crystallographer can take literally years to work out, largely by trial and error, the positions of atoms in a given molecule. An innovative, computer-intensive method of extracting information directly from X-ray diffraction data now offers the possibility of cutting that time to hours.
In a recent test of this new method, researchers needed only a few hours of computer time to provide the information needed to find the positions of 104 atoms in pairs of molecules of a compound related to the immune-suppressing drug cyclosporin. Using more conventional methods, Russian scientists had spent nearly a decade trying to determine its structure - without any ...