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Accelerating calculations of RNA secondary structure partition functions using GPUs

Harry A Stern, David H Mathews
Center for Integrated Research Computing, Taylor Hall, University of Rochester, Rochester, NY, 14627, USA
Algorithms for Molecular Biology, 8:29, 2013

@article{stern2013accelerating,

   title={Accelerating calculations of RNA secondary structure partition functions using GPUs},

   author={Stern, Harry A and Mathews, David H},

   journal={Algorithms for Molecular Biology},

   volume={8},

   number={1},

   pages={29},

   year={2013},

   publisher={BioMed Central Ltd}

}

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BACKGROUND: RNA performs many diverse functions in the cell in addition to its role as a messenger of genetic information. These functions depend on its ability to fold to a unique three-dimensional structure determined by the sequence. The conformation of RNA is in part determined by its secondary structure, or the particular set of contacts between pairs of complementary bases. Prediction of the secondary structure of RNA from its sequence is therefore of great interest, but can be computationally expensive. In this work we accelerate computations of base-pair probababilities using parallel graphics processing units (GPUs). RESULTS: Calculation of the probabilities of base pairs in RNA secondary structures using nearest-neighbor standard free energy change parameters has been implemented using CUDA to run on hardware with multiprocessor GPUs. A modified set of recursions was introduced, which reduces memory usage by about 25%. GPUs are fastest in single precision, and for some hardware, restricted to single precision. This may introduce significant roundoff error. However, deviations in base-pair probabilities calculated using single precision were found to be negligible compared to those resulting from shifting the nearest-neighbor parameters by a random amount of magnitude similar to their experimental uncertainties. For large sequences running on our particular hardware, the GPU implementation reduces execution time by a factor of close to 60 compared with an optimized serial implementation, and by a factor of 116 compared with the original code. CONCLUSIONS: Using GPUs can greatly accelerate computation of RNA secondary structure partition functions, allowing calculation of base-pair probabilities for large sequences in a reasonable amount of time, with a negligible compromise in accuracy due to working in single precision. The source code is integrated into the RNAstructure software package and available for download at http://rna.urmc.rochester.edu webcite.
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