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      LASSIE: simulating large-scale models of biochemical systems on GPUs.

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          Abstract

          Mathematical modeling and in silico analysis are widely acknowledged as complementary tools to biological laboratory methods, to achieve a thorough understanding of emergent behaviors of cellular processes in both physiological and perturbed conditions. Though, the simulation of large-scale models-consisting in hundreds or thousands of reactions and molecular species-can rapidly overtake the capabilities of Central Processing Units (CPUs). The purpose of this work is to exploit alternative high-performance computing solutions, such as Graphics Processing Units (GPUs), to allow the investigation of these models at reduced computational costs.

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          Most cited references38

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          Stochastic simulation of chemical kinetics.

          Stochastic chemical kinetics describes the time evolution of a well-stirred chemically reacting system in a way that takes into account the fact that molecules come in whole numbers and exhibit some degree of randomness in their dynamical behavior. Researchers are increasingly using this approach to chemical kinetics in the analysis of cellular systems in biology, where the small molecular populations of only a few reactant species can lead to deviations from the predictions of the deterministic differential equations of classical chemical kinetics. After reviewing the supporting theory of stochastic chemical kinetics, I discuss some recent advances in methods for using that theory to make numerical simulations. These include improvements to the exact stochastic simulation algorithm (SSA) and the approximate explicit tau-leaping procedure, as well as the development of two approximate strategies for simulating systems that are dynamically stiff: implicit tau-leaping and the slow-scale SSA.
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            Stochastic modelling for quantitative description of heterogeneous biological systems.

            Two related developments are currently changing traditional approaches to computational systems biology modelling. First, stochastic models are being used increasingly in preference to deterministic models to describe biochemical network dynamics at the single-cell level. Second, sophisticated statistical methods and algorithms are being used to fit both deterministic and stochastic models to time course and other experimental data. Both frameworks are needed to adequately describe observed noise, variability and heterogeneity of biological systems over a range of scales of biological organization.
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              Quantitative and logic modelling of molecular and gene networks.

              Behaviours of complex biomolecular systems are often irreducible to the elementary properties of their individual components. Explanatory and predictive mathematical models are therefore useful for fully understanding and precisely engineering cellular functions. The development and analyses of these models require their adaptation to the problems that need to be solved and the type and amount of available genetic or molecular data. Quantitative and logic modelling are among the main methods currently used to model molecular and gene networks. Each approach comes with inherent advantages and weaknesses. Recent developments show that hybrid approaches will become essential for further progress in synthetic biology and in the development of virtual organisms.
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                Author and article information

                Journal
                BMC Bioinformatics
                BMC bioinformatics
                Springer Nature
                1471-2105
                1471-2105
                May 10 2017
                : 18
                : 1
                Affiliations
                [1 ] Department of Informatics, Systems and Communication, University of Milano-Bicocca, Viale Sarca 336, Milano, 20126, Italy.
                [2 ] SYSBIO.IT Centre of Systems Biology, Piazza della Scienza 2, Milano, 20126, Italy.
                [3 ] Department of Human and Social Sciences, University of Bergamo, Piazzale Sant'Agostino 2, Bergamo, 24129, Italy. paolo.cazzaniga@unibg.it.
                [4 ] SYSBIO.IT Centre of Systems Biology, Piazza della Scienza 2, Milano, 20126, Italy. paolo.cazzaniga@unibg.it.
                Article
                10.1186/s12859-017-1666-0
                10.1186/s12859-017-1666-0
                5424297
                28486952
                669890d5-224c-4724-a30a-ae73ec3b4f10
                History

                Deterministic simulation,Fine-grained parallelization,GPU computing,Graphics Processing Unit,LSODA,Numerical integration method,Nvidia CUDA,Reaction-based model,Rule-based model,Systems biology

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