With the combined power of large scale distributed computing resources such as Folding@home or supercomputers such as Blue Waters or Titan, one can now routinely simulate atomistic protein dynamics on the milliseconds timescale.  Here, I'll present our efforts to push the limits of this methodology even further to the seconds timescale for protein folding as well as to a variety of new applications in protein conformational change.  The results of these simulations suggest novel targets for disease intervention (for Alzheimer's and Cancer) as well as new biophysical insights into protein dynamics.

Folding@home: Simulating pathways in atomic detail on the seconds timescale, with applications to kinase conformational change and protein folding

247th National Meeting (2014)

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