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Bioinformatics Advance Access published online on May 26, 2006

Bioinformatics, doi:10.1093/bioinformatics/btl271
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© The Author (2006). Published by Oxford University Press. All rights reserved. For Permissions, please email: journals.permissions@oxfordjournals.org
Received February 2, 2006
Revised May 2, 2006
Accepted May 22, 2006

Article

Spatial stochastic modelling of the phosphoenolpyruvate-dependent phosphotransferase (PTS) pathway in Escherichia coli

Jordi Vidal Rodríguez 1 *, Jaap A. Kaandorp 1, Maciej Dobrzynski 2, and Joke G. Blom 2

1 Section Computational Science, Faculty of Science, University of Amsterdam Kruislaan 403, 1098 SJ Amsterdam, The Netherlands
2 Center for Mathematics and Computer Science (CWI), Kruislaan 413, 1098 SJ Amsterdam, The Netherlands

* To whom correspondence should be addressed.
Jordi Vidal Rodríguez, E-mail: jrodrigu{at}science.uva.nl


   Abstract

Motivation: Many biochemical networks involve reactions localised on the cell membrane. This can give rise to spatial gradients of the concentration of cytosolic species. Moreover, the number of membrane molecules can be small and stochastic effects can become relevant. Pathways usually consist of a complex interaction network and are characterised by a large set of parameters. The inclusion of spatial and stochastic effects is a major challenge in developing quantitative and dynamic models of pathways.

Results: We have developed a particle-based spatial stochastic method (GMP) to simulate biochemical networks in space, including fluctuations from the diffusion of particles and reactions. Gradients emerging from membrane reactions can be resolved. As case studies for the GMP method we used a simple gene expression system and the phosphoenolpyruvate:glucose phosphotransferase system pathway.

Availability: The source code for the GMP method is available at http://www.science.uva.nl/research/scs/CellMath/GMP.


Associate Editor: Alvis Brazma
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M. Dobrzynski, J. V. Rodriguez, J. A. Kaandorp, and J. G. Blom
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