Workshop to focus on X-ray diffraction method that reveals nature of drug-substrate interactions

May 05, 2003

BUFFALO, N.Y. -- A new, more powerful method of determining the details of molecular structure will be the topic of an international workshop to be held May 12-17 at the University at Buffalo.

Sponsored by UB and the International Union of Crystallography and Bruker-AXS GmbH, the "Workshop on Advanced Methods in X-ray Diffraction: the XD Programming Package" will focus on a new version of the XD software program, which applies knowledge about chemical bonds to X-ray crystallography and, conversely, extracts such knowledge from X-ray crystallographic measurements.

XD, a non-commercial software package now being used in more than 100 laboratories worldwide, was developed by a group of scientists, many of whom have been associated over the years as students, postdoctoral associates or senior scientists with the crystallographic laboratory in the Department of Chemistry in the UB College of Arts and Sciences.

"This workshop is about going beyond conventional X-ray crystallography, including protein crystallography, and recognizing that chemical bonds perturb the conventional picture of atoms as having a simple spherical electron distribution," said Philip Coppens, Ph.D., SUNY Distinguished Professor in the chemistry department and a workshop organizer.

According to Coppens, the latest version of the XD program, which will be released at the workshop, provides topological analysis of the electron density distribution, making it possible to clearly define boundaries between atoms.

"This is not trivial and it provides a way to calculate properties of molecules and how they stick together, the latter of which is crucial to the understanding of drug-substrate interactions," said Coppens.

Coppens' team at UB currently is using XD to investigate interactions with vancomycin, the antibiotic that is the last line of defense for many infections, but which is becoming less effective because of increased bacterial resistance.

"Such processes must be understood at the atomic level and beyond if drug resistance is to be circumvented," said Coppens.
In addition to Coppens and Anatoliy V. Volkov, Ph.D., UB postdoctoral associate, conference organizers are Piero Macchi, Ph.D., of Universita di Milano, and Tibor Koritsanszky, Ph.D., of Middle Tennessee State University.

Co-sponsors of the workshop are the UB Office of the Vice President for Research and UB's Center for Computational Research.

For further information, consult the Web site or contact Irina Novozhilova at

University at Buffalo

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