Communications of the ACM
Insights From Spinning Samples
Borries Demeler
Credit: Courtesy of expertise.uthscsa.edu
University of Texas Center for Analytical Ultracentrifugation of Macromolecular Assemblies director Borries Demeler has developed UltraScan, software for use with the UltraScan LIMS portal, which enables researchers to analyze their experimental data over the Web.
Demeler and colleague Emre Brookes earlier parallelized the code so it could run on large-scale computer clusters, which accelerated the rate at which samples could be analyzed and allowed researchers to develop high-resolution analysis methods.
"To fit the data, we simulate many different components that may be in the solution, and ask the question, 'How much of each component is present in the actual experiment?'" Demeler says.
UltraScan's numerical methods take out noise, narrow the parameter space, compare multiple experiments, and determine the uncertainty of the result. The software takes advantage of the U.S. National Science Foundation's Extreme Science and Engineering Discovery Environment to analyze the most challenging problems. Demeler's simulations simultaneously use between 40 and 14,000 processors.
Indiana University researchers helped Demeler develop a Web-based gateway for researchers to use to access their data.
From Texas Advanced Computing Center
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