Improvements in sampling on the events leading to transitions can provide significant insights into what drives biomolecular change. We present additions to our Molecular Marshal (M2) software framework for the adaptive sampling of biomolecular transitions. As an example, we work with the transitions seen in BPTI from DEShaw Research (Science, 2010) using their long-running 1 ms trajectory as the basis for states and transitions analyzed from the Anton production trajectory. Our algorithm works by resampling snapshot conformations known to be right before transition events, creating an ensemble set of transitions preconditioned on sampling in the space near to the transitions. This enables us to explore the reduced degrees of freedom that drive the transitions and to examine the statistical foundations of the description for state transitions in BPTI. To achieve these goals we use an adaptive framework for resampling built around a parallel relational database system and with scripts controlling molecular dynamics codes running on XSEDE sponsored national supercomputers. In addition to BPTI, we will show results that start from other trajectories defined from peptides and from other long-running protein simulations. Our scripts for the initial analysis and the resampling thus readily generalize to both long and short trajectory runs and can be used to increase sampling on a broad range of transition events.
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