Research of Acceleration MS-Alignment Identifying Post-Translational Modifications on GPU

MS-Alignment is an unrestrictive post-translational modification (PTM) search algorithm with an advantage of searching for all types of PTMs at once in a blind mode. However, it is time-consuming, and thus it could not well meet the challenge of large-scale protein database and spectra. We use Graphic Processor Unit (GPU) to accelerate MS-Alignment for reducing identification time to meet time requirement. The work mainly includes two parts. (1) The step of Database search and Candidate generation (DC) consumes most of the time in MS-Alignment. We propose an algorithm of DC on GPU based on CUDA (DCGPU). The data parallelism way is partitioning protein sequences. We adopt several methods to optimize DCGPU implementation. (2) For further acceleration, we propose an algorithm of MS-Alignment on GPU cluster based on MPI and CUDA (MC_MS-A). The comparison experiments show that the average speedup ratio could be above 26 in the model of at most one modification and above 41 in the model of at most two modifications. The experimental results show that MC_MS-A on GPU Cluster could reduce the time of identifying 31173 spectra from about 2.853 months predicted to 0.606 h. Accelerating MS-Alignment on GPU is applicable for large-scale data requiring for high-speed processing.