A Portable Software Library that Implements the Gillespie Direct Method

Abstract

A common approach to simulating chemical reaction systems is to formulate the problem as a set of ordinary differential equation and solve them using standard numerical procedures. Such a formulation works well when the number of molecules involved in the simulation is large and assumes a deterministic formulation for the underling chemical kinetics. However for systems such as gene regulatory networks where the number of molecules of a specific species can be of the order of 10s of molecules, the deterministic approach fails to capture important dynamical features. At low molecular numbers stochastic events dominate the dynamics. As a result much research has been devoted to developing numerical algorithms for computing the stochastic trajectories. One of the most common approaches is based on Gillespies stochastic simulation algorithm, for example the direct method. Due to its simplicity the direct method has been implemented many times in software. However, unusually, there does not appear to be a C based reusable software library. This article describes the development of such a library. All source code is licensed under the liberal Apache 2.0 open source license and is available at Github: https://github.com/sys-bio/libStochastic