  The accurate sampling of protein dynamics is an ongoing challenge despite the
utilization of High-Performance Computers (HPC) systems. Utilizing only "brute
force" MD simulations requires an unacceptably long time to solution. Adaptive
sampling methods allow a more effective sampling of protein dynamics than
standard MD simulations. Depending on the restarting strategy the speed up can
be more than one order of magnitude. One challenge limiting the utilization of
adaptive sampling by domain experts is the relatively high complexity of
efficiently running adaptive sampling on HPC systems. We discuss how the ExTASY
framework can set up new adaptive sampling strategies, and reliably execute
resulting workflows at scale on HPC platforms. Here the folding dynamics of
four proteins are predicted with no a priori information.
