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A Dedicated Computing Team The researchers used the NCSA Tungsten cluster to run their 50,000-atom simulations. "NCSA has always been a valuable resource for us; it's my location of choice. Their system is stable, the programs run very well on it, and the people are just fabulous," Amaro says. She singles out John Towns, senior associate director of NCSA's persistent infrastructure directorate, for particular praise. "He's so responsive to our needs as scientists. If we need dedicated time, he can usually help us out. It's also really nice to have people you can talk to; those human relationships make a big difference." In fact, Amaro and Luthey-Schulten liked working at NCSA so much that they transfered all of their time at another supercomputing center to NCSA. Thanks to the data-crunching power of supercomputers, Luthey-Schulten says, "this whole field is really coming into its own. We can seamlessly go from bioinformatics to molecular dynamics simulations and energy landscape studies, and learn enough to apply it to other systems very easily." She, Amaro, and colleagues have already applied their findings to an even more intriguing mystery about IGP synthase--how molecules bound at opposite ends of the enzyme somehow work together to turn the device on. Their discoveries promise to help biochemists everywhere decipher how organisms build such elaborate enzymatic mousetraps. This research is supported by the National Science Foundation and the National Institutes of Health.
For further information visit http://www.scs.uiuc.edu/~schulten/ and http://vidar.scs.uiuc.edu/~rommie/ TEAM MEMBERS
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