This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. Primary support for the subproject and the subproject's principal investigator may have been provided by other sources, including other NIH sources. The Total Cost listed for the subproject likely represents the estimated amount of Center infrastructure utilized by the subproject, not direct funding provided by the NCRR grant to the subproject or subproject staff. Using distributed computing algorithms and a network of 100,000 CPUs (the """"""""Folding@Home"""""""" project), we have studied dynamics of small proteins on the ten of microseconds to millisecond timescale. In particular, we have been able to, for the first time, simulate the folding of small proteins in all atom detail starting purely from the protein`s sequence. Moreover, we have been able to predict the structure of these small proteins as well as the folding rate, and these predictions have quantitatively agreed with experiment. PSC is the main data repository for Folding@Home data. We are working with PSC to eventually host this data for the rest of the community to study and data mine. This woul further leverage the work of these 100,000 CPUs, benefiting the research of several other groups as well. Since this data set is very large (terabytes), this is something which requires PSC`s data infrastructure and backup systems.
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