Parallel Protein Folding with STAPL
Shawna Thomas, Gabriel Tanase, Lucia K. Dale, Jose Moreira, Lawrence Rauchwerger, Nancy M. Amato
Concurrency and Computation: Practice and Experience,
John Wiley & Sons, Ltd., 2005. (to appear Nov'05)
Journal(
ps,
pdf,
abstract)
The protein-folding problem is a study of how a protein dynamically
folds to its so-called native state - an energetically stable,
three-dimensional conformation. Understanding this process is of great
practical importance since some devastating diseases such as
Alzheimer's and bovine spongiform encephalopathy (Mad Cow) are
associated with the misfolding of proteins. We have developed a new
computational technique for studying protein folding that is based on
probabilistic roadmap methods for motion planning. Our technique yields
an approximate map of a protein's potential energy landscape that
contains thousands of feasible folding pathways. We have validated our
method against known experimental results. Other simulation techniques,
such as molecular dynamics or Monte Carlo methods, require many orders
of magnitude more time to produce a single, partial trajectory. In this
paper we report on our experiences parallelizing our method using STAPL
(Standard Template Adaptive Parallel Library) that is being developed
in the Parasol Lab at Texas A&M. An efficient parallel version will
enable us to study larger proteins with increased accuracy. We
demonstrate how STAPL enables portable efficiency across multiple
platforms, ranging from small Linux clusters to massively parallel
machines such as IBM's BlueGene/L, without user code modification.