Paolo Cazzaniga

Massive exploration of perturbed conditions of the blood coagulation cascade through GPU parallelization

The introduction of general-purpose Graphics Processing Units (GPUs) is boosting scientific applications in Bioinformatics, Systems Biology, and Computational Biology. In these fields, the use of high-performance computing solutions is motivated by the need of performing large numbers of in silico analysis to study the behavior of biological systems in different conditions, which necessitate a computing power that usually overtakes the capability of standard desktop computers. In this work we present coagSODA, a CUDA-powered computational tool that was purposely developed for the analysis of a large mechanistic model of the blood coagulation cascade (BCC), defined according to both mass-action kinetics and Hill functions. coagSODA allows the execution of parallel simulations of the dynamics of the BCC by automatically deriving the system of ordinary differential equations and then exploiting the numerical integration algorithm LSODA. We present the biological results achieved with a massive exploration of perturbed conditions of the BCC, carried out with one-dimensional and bi-dimensional parameter sweep analysis, and show that GPU-accelerated parallel simulations of this model can increase the computational performances up to a 181× speedup compared to the corresponding sequential simulations.

Modelling metapopulations with stochastic membrane systems

Metapopulations, or multi-patch systems, are models describing the interactions and the behavior of populations living in fragmented habitats. Dispersal, persistence and extinction are some of the characteristics of interest in ecological studies of metapopulations. In this paper, we propose a novel method to analyze metapopulations, which is based on a discrete and stochastic modelling framework in the area of Membrane Computing. New structural features of membrane systems, necessary to appropriately describe a multi-patch system, are introduced, such as the reduction of the maximal parallel consumption of objects, the spatial arrangement of membranes and the stochastic creation of objects. The role of the additional features, their meaning for a metapopulation model and the emergence of relevant behaviors are then investigated by means of stochastic simulations. Conclusive remarks and ideas for future research are finally presented.

Tau leaping stochastic simulation method in p systems

Stochastic simulations based on the τ leaping method are applicable to well stirred chemical systems reacting within a single fixed volume. In this paper we propose a novel method, based on the τ leaping procedure, for the simulation of complex systems composed by several communicating regions. The new method is here applied to dynamical probabilistic P systems, which are characterized by several features suitable to the purpose of performing stochastic simulations distributed in many regions. Conclusive remarks and ideas for future research are finally presented.

A GPU-Based multi-swarm PSO method for parameter estimation in stochastic biological systems exploiting discrete-time target series

Parameter estimation (PE) of biological systems is one of the most challenging problems in Systems Biology. Here we present a PE method that integrates particle swarm optimization (PSO) to estimate the value of kinetic constants, and a stochastic simulation algorithm to reconstruct the dynamics of the system. The fitness of candidate solutions, corresponding to vectors of reaction constants, is defined as the point-to-point distance between a simulated dynamics and a set of experimental measures, carried out using discrete-time sampling and various initial conditions. A multi-swarm PSO topology with different modalities of particles migration is used to account for the different laboratory conditions in which the experimental data are usually sampled. The whole method has been specifically designed and entirely executed on the GPU to provide a reduction of computational costs. We show the effectiveness of our method and discuss its performances on an enzymatic kinetics and a prokaryotic gene expression network.

A Comparison of Genetic Algorithms and Particle Swarm Optimization for Parameter Estimation in Stochastic Biochemical Systems

The modelling of biochemical systems requires the knowledge of several quantitative parameters (e.g. reaction rates) which are often hard to measure in laboratory experiments. Furthermore, when the system involves small numbers of molecules, the modelling approach should also take into account the effects of randomness on the system dynamics. In this paper, we tackle the problem of estimating the unknown parameters of stochastic biochemical systems by means of two optimization heuristics, genetic algorithms and particle swarm optimization. Their performances are tested and compared on two basic kinetics schemes: the Michaelis-Menten equation and the Brussellator. The experimental results suggest that particle swarm optimization is a suitable method for this problem. The set of parameters estimated by particle swarm optimization allows us to reliably reconstruct the dynamics of the Michaelis-Menten system and of the Brussellator in the oscillating regime.

GPU-accelerated simulations of mass-action kinetics models with cupSODA

In the last years, graphics processing units (GPUs) witnessed ever growing applications for a wide range of computational analyses in the field of life sciences. Despite its large potentiality, GPU computing risks remaining a niche for specialists, due to the programming and optimization skills it requires. In this work we present cupSODA, a simulator of biological systems that exploits the remarkable memory bandwidth and computational capability of GPUs. cupSODA allows to efficiently execute in parallel large numbers of simulations, which are usually required to investigate the emergent dynamics of a given biological system under different conditions. cupSODA works by automatically deriving the system of ordinary differential equations from a reaction-based mechanistic model, defined according to the mass-action kinetics, and then exploiting the numerical integration algorithm, LSODA. We show that cupSODA can achieve a

cuTauLeaping: A GPU-Powered Tau-Leaping Stochastic Simulator for Massive Parallel Analyses of Biological Systems

86 \times

Graphics processing units in bioinformatics, computational biology and systems biology.

86× speedup on GPUs with respect to equivalent executions of LSODA on the CPU.