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Predicting Protein Structures

Discovering the 3-D structure of proteins opens the door to understanding their life-giving functions. In a collaboration between computational scientists from the San Diego Supercomputer Center at UC San Diego and researchers in HHMI investigator David Baker's group at the University of Washington, the Rosetta protein structure prediction code was modified to run on thousands of processors, all working in parallel to compute the high-resolution protein structure shown. The computation on SDSC's Blue Gene supercomputer was part of a large number of calculations and the most accurate submitted for this target in a recent CASP7 experiment. Red is the native X-ray structure, blue is the Rosetta prediction, and green is a lower resolution model.
Image courtesy of R.C. Walker, SDSC/UCSD; S. Raman, U. Washington.
Source: San Diego Supercomputer Center, UC San Diego

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