Stochastic simulation of chemical reactions in spatially complex media

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Abstract

Discrete stochastic simulations, via techniques such as the Stochastic Simulation Algorithm (SSA) are a powerful tool for understanding the dynamics of chemical kinetics when there are low numbers of certain molecular species. However, an important constraint is the assumption of well-mixedness and homogeneity. In this paper, we show how to use Monte Carlo simulations to estimate an anomalous diffusion parameter that encapsulates the crowdedness of the spatial environment. We then use this parameter to replace the rate constants of bimolecular reactions by a time-dependent power law to produce an SSA valid in cases where anomalous diffusion occurs or the system is not well-mixed (ASSA). Simulations then show that ASSA can successfully predict the temporal dynamics of chemical kinetics in a spatially constrained environment. © 2007 Elsevier Ltd. All rights reserved.

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Nicolau, D. V., & Burrage, K. (2008). Stochastic simulation of chemical reactions in spatially complex media. Computers and Mathematics with Applications, 55(5), 1007–1018. https://doi.org/10.1016/j.camwa.2006.12.085

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