News Library
AREA RESEARCHERS SOLVE MOLECULAR MYSTERY
Published on February 19, 1993
Author: MIKE VOGEL - News Staff Reporter
© The Buffalo News Inc.
Buffalo researchers, using a powerful computer program and a technique being pioneered here, have cracked a molecular structure that has baffled other international teams and defied direct analysis -- until now.
The team, using a computation method irreverently dubbed "shake and bake," solved the structure of a 414-atom protein molecule just a few weeks after German researchers admitted defeat in half a million attempts. The molecule solved in this project is crambin, a protein found in the seeds of Abyssinian cabbage. The structure was solved only once before -- using a difficult technique involving painstaking data collection -- and that 1981 effort provides a yardstick to measure the Buffalo group's success. Researchers aren't interested in the cabbage seed so much as they are in the analysis of increasingly complex molecules, which could speed development of drugs and medicines. Nobel Prize laureate Herbert Hauptmann's team at the Medical Foundation of Buffalo and University at Buffalo used computer programs developed by Charles Weeks and scored successes after only one week and 1,200 trials. "We were hoping to get one good solution; we were surprised when we got 16," said Russ Miller, who developed new techniques for some of the routines and adapted the program to run on massively parallel supercomputers. Solutions to the extremely complex problem took an average of only 10 hours. The direct-method crystallography technique uses the computers to try a series of randomly generated structures to find one or more solutions that work. The research group here has been pushing the technique to solve increasingly larger molecules.<
Search again:
