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The Spatial Chemical Langevin Equation and Reaction Diffusion Master Equations: moments and qualitative solutions

BACKGROUND: It has been established that stochastic effects play an important role in spatio-temporal biochemical networks. A popular method of representing such stochastic systems is the Reaction Diffusion Master Equation (RDME). However, simulating sample paths from the RDME can be computationally...

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Autores principales: Ghosh, Atiyo, Leier, Andre, Marquez-Lago, Tatiana T
Formato: Online Artículo Texto
Lenguaje:English
Publicado: BioMed Central 2015
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4351700/
https://www.ncbi.nlm.nih.gov/pubmed/25888773
http://dx.doi.org/10.1186/s12976-015-0001-6
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author Ghosh, Atiyo
Leier, Andre
Marquez-Lago, Tatiana T
author_facet Ghosh, Atiyo
Leier, Andre
Marquez-Lago, Tatiana T
author_sort Ghosh, Atiyo
collection PubMed
description BACKGROUND: It has been established that stochastic effects play an important role in spatio-temporal biochemical networks. A popular method of representing such stochastic systems is the Reaction Diffusion Master Equation (RDME). However, simulating sample paths from the RDME can be computationally expensive, particularly at large populations. Here we investigate an uncommon, but much faster alternative: the Spatial Chemical Langevin Equation (SCLE). METHODS: We investigate moment equations and correlation functions analytically, then we compare sample paths and moments of the SCLE to the RDME and associated deterministic solutions. Sample paths are generated computationally by the Next Subvolume method (RDME) and the Euler-Maruyama method (SCLE), while a deterministic solution is obtained with an Euler method. We consider the Gray-Scott model, a well-known pattern generating system, and a predator–prey system with spatially inhomogeneous parameters as sample applications. RESULTS: For linear reaction networks, it is well known that the first order moments of all three approaches match, that the RDME and SCLE match to the second moment, and that all approaches diverge at third order moments. For non-linear reaction networks, differential equations governing moments do not form a closed system, but a general moment equation can be compared term wise. All approaches match at the leading order, and the RDME and SCLE match at the second leading order. As expected, the SCLE captures many dynamics of the RDME where deterministic methods fail to represent them. However, areas of the parameter space in the Gray-Scott model exist where either the SCLE and RDME give qualitatively different predictions, or the RDME predicts patterns, while the SCLE does not. CONCLUSIONS: The SCLE provides a fast alternative to existing methods for simulation of spatial stochastic biochemical networks, capturing many aspects of dynamics represented by the RDME. This becomes very useful in search of quantitative parameters yielding desired qualitative solutions. However, there exist parameter sets where both the qualitative and quantitative behaviour of the SCLE can differ when compared to the RDME, so care should be taken in its use for applications demanding greater accuracy. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1186/s12976-015-0001-6) contains supplementary material, which is available to authorized users.
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spelling pubmed-43517002015-03-07 The Spatial Chemical Langevin Equation and Reaction Diffusion Master Equations: moments and qualitative solutions Ghosh, Atiyo Leier, Andre Marquez-Lago, Tatiana T Theor Biol Med Model Research BACKGROUND: It has been established that stochastic effects play an important role in spatio-temporal biochemical networks. A popular method of representing such stochastic systems is the Reaction Diffusion Master Equation (RDME). However, simulating sample paths from the RDME can be computationally expensive, particularly at large populations. Here we investigate an uncommon, but much faster alternative: the Spatial Chemical Langevin Equation (SCLE). METHODS: We investigate moment equations and correlation functions analytically, then we compare sample paths and moments of the SCLE to the RDME and associated deterministic solutions. Sample paths are generated computationally by the Next Subvolume method (RDME) and the Euler-Maruyama method (SCLE), while a deterministic solution is obtained with an Euler method. We consider the Gray-Scott model, a well-known pattern generating system, and a predator–prey system with spatially inhomogeneous parameters as sample applications. RESULTS: For linear reaction networks, it is well known that the first order moments of all three approaches match, that the RDME and SCLE match to the second moment, and that all approaches diverge at third order moments. For non-linear reaction networks, differential equations governing moments do not form a closed system, but a general moment equation can be compared term wise. All approaches match at the leading order, and the RDME and SCLE match at the second leading order. As expected, the SCLE captures many dynamics of the RDME where deterministic methods fail to represent them. However, areas of the parameter space in the Gray-Scott model exist where either the SCLE and RDME give qualitatively different predictions, or the RDME predicts patterns, while the SCLE does not. CONCLUSIONS: The SCLE provides a fast alternative to existing methods for simulation of spatial stochastic biochemical networks, capturing many aspects of dynamics represented by the RDME. This becomes very useful in search of quantitative parameters yielding desired qualitative solutions. However, there exist parameter sets where both the qualitative and quantitative behaviour of the SCLE can differ when compared to the RDME, so care should be taken in its use for applications demanding greater accuracy. ELECTRONIC SUPPLEMENTARY MATERIAL: The online version of this article (doi:10.1186/s12976-015-0001-6) contains supplementary material, which is available to authorized users. BioMed Central 2015-02-27 /pmc/articles/PMC4351700/ /pubmed/25888773 http://dx.doi.org/10.1186/s12976-015-0001-6 Text en © Ghosh et al.; licensee BioMed Central. 2015 This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly credited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.
spellingShingle Research
Ghosh, Atiyo
Leier, Andre
Marquez-Lago, Tatiana T
The Spatial Chemical Langevin Equation and Reaction Diffusion Master Equations: moments and qualitative solutions
title The Spatial Chemical Langevin Equation and Reaction Diffusion Master Equations: moments and qualitative solutions
title_full The Spatial Chemical Langevin Equation and Reaction Diffusion Master Equations: moments and qualitative solutions
title_fullStr The Spatial Chemical Langevin Equation and Reaction Diffusion Master Equations: moments and qualitative solutions
title_full_unstemmed The Spatial Chemical Langevin Equation and Reaction Diffusion Master Equations: moments and qualitative solutions
title_short The Spatial Chemical Langevin Equation and Reaction Diffusion Master Equations: moments and qualitative solutions
title_sort spatial chemical langevin equation and reaction diffusion master equations: moments and qualitative solutions
topic Research
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4351700/
https://www.ncbi.nlm.nih.gov/pubmed/25888773
http://dx.doi.org/10.1186/s12976-015-0001-6
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