SciCADE 2013
International Conference on Scientific Computation and Differential Equations
September 16-20, 2013, Valladolid (Spain)

Contributed Talk

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Reduction of chemical reaction networks through delay distributions

A. Leier, M. Barrio and T. Marquez-Lago

Stochastic simulations of large chemical reaction networks come at significant computational costs. Here, we present a reduction methodology [1] that represents monomolecular reaction systems by much simpler, abridged models. These can be simulated at significantly lower computational costs while retaining accuracy. The abridgement is achieved by generation of model-specific delay distributions, fed into a delay stochastic simulation algorithm. We show how such delay distributions can be analytically described whenever the system is solely composed of consecutive first-order reactions yielding an exact reduction. For models including other types of monomolecular reactions such as constitutive synthesis or degradation, we adopt a numerical approach for its accurate stochastic representation. We anticipate the use of delays in model reduction will greatly alleviate some of the current restrictions in simulating large sets of chemical reactions.

[1] M. Barrio, A. Leier and T. Marquez-Lago, Reduction of chemical reaction networks through delay distributions, J. Chem. Phys., 138 (2013), 104114.

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