cuTauLeaping: a GPU-powered tau-leaping stochastic simulator for massive parallel analyses of biological systems

PLoS One. 2014 Mar 24;9(3):e91963. doi: 10.1371/journal.pone.0091963. eCollection 2014.

Abstract

Tau-leaping is a stochastic simulation algorithm that efficiently reconstructs the temporal evolution of biological systems, modeled according to the stochastic formulation of chemical kinetics. The analysis of dynamical properties of these systems in physiological and perturbed conditions usually requires the execution of a large number of simulations, leading to high computational costs. Since each simulation can be executed independently from the others, a massive parallelization of tau-leaping can bring to relevant reductions of the overall running time. The emerging field of General Purpose Graphic Processing Units (GPGPU) provides power-efficient high-performance computing at a relatively low cost. In this work we introduce cuTauLeaping, a stochastic simulator of biological systems that makes use of GPGPU computing to execute multiple parallel tau-leaping simulations, by fully exploiting the Nvidia's Fermi GPU architecture. We show how a considerable computational speedup is achieved on GPU by partitioning the execution of tau-leaping into multiple separated phases, and we describe how to avoid some implementation pitfalls related to the scarcity of memory resources on the GPU streaming multiprocessors. Our results show that cuTauLeaping largely outperforms the CPU-based tau-leaping implementation when the number of parallel simulations increases, with a break-even directly depending on the size of the biological system and on the complexity of its emergent dynamics. In particular, cuTauLeaping is exploited to investigate the probability distribution of bistable states in the Schlögl model, and to carry out a bidimensional parameter sweep analysis to study the oscillatory regimes in the Ras/cAMP/PKA pathway in S. cerevisiae.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Algorithms*
  • Biological Evolution*
  • Computational Biology / methods*
  • Computer Graphics*
  • Computing Methodologies*
  • Cyclic AMP / metabolism
  • Cyclic AMP-Dependent Protein Kinases / metabolism
  • Gene Regulatory Networks
  • Kinetics
  • Saccharomyces cerevisiae / cytology
  • Saccharomyces cerevisiae / metabolism
  • Signal Transduction
  • Stochastic Processes
  • ras Proteins / metabolism

Substances

  • Cyclic AMP
  • Cyclic AMP-Dependent Protein Kinases
  • ras Proteins

Grants and funding

This work is supported by Research Infrastructure “SYSBIO Centre of Systems Biology” (http://www.sysbio.it/). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.