To solve this problem, Klein's team carried out a series of demanding quantum computations, an approach called density functional theory, to systematically derive accurate readings of the rotational resistance of the arylamide backbone. With about 60,000 hours of computing time using 128 LeMieux processors, they derived the force fields they needed.
SCALABILITY/TECHNICAL COMPUTING (2003) Pittsburgh Supercomputing Center Pittsburgh, PA United States Year: 2003 Status: Finalist Category: Science Nominating Company: Hewlett-Packard Company Summary: Massive computing power accelerates the search for inexpensive polymers that would function the same way as simple but difficult-to-manufacture peptides that are known to be powerful anti-bacterials and that can reduce the incidence of in hospital infection.
Excerpt Prior to LeMieux becoming available (early 2002), there was no similarly powerful system available to researchers in the United States outside of a few installations at classified government laboratory facilities. LeMieux thus filled a large gap in United States research capability -- highlighted in a 1999 report to President Clinton (The President’s Information Technology Advisory Committee report). When installed, LeMieux’s 3,000 parallel processors, capable of six teraflops peak performance (six trillion calculations a second), provided more than five times more computing capability than the next most powerful system available to researchers through the National Science Foundation. It has facilitated, and will continue to facilitate, progress in many areas of significant social impact, such as the structure and dynamics of proteins useful in drug design, storm-scale weather forecasting, earthquake modeling, and modeling of global climate change.
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