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Determination of flux directions by thermodynamic network analysis: Computing informative metabolite pools

Author

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  • Hadlich, Frieder
  • Nöh, Katharina
  • Wiechert, Wolfgang

Abstract

Network thermodynamics focuses on the energetic analysis of complex metabolic networks. The method connects free Gibbs energies, metabolite concentrations and flux directions by fundamental thermodynamic laws. Here, a new application of network thermodynamics is presented that identifies those metabolite pools that have to be measured in order to determine as many flux directions as possible. For a medium-scaled reaction network such informative metabolite pools are computed with an approach based on Monte Carlo sampling. It turns out that some reactions can be directed with only a few measurements whereas other reactions cannot be directed even with a complete data set. High connectivity in metabolic reaction networks in alliance with concentration ranges make it impossible to intuitively foresee such results. In particular, the impact of measurements of a special type of metabolites being involved in many reactions, so called energetic currency metabolites is investigated.

Suggested Citation

  • Hadlich, Frieder & Nöh, Katharina & Wiechert, Wolfgang, 2011. "Determination of flux directions by thermodynamic network analysis: Computing informative metabolite pools," Mathematics and Computers in Simulation (MATCOM), Elsevier, vol. 82(3), pages 460-470.
  • Handle: RePEc:eee:matcom:v:82:y:2011:i:3:p:460-470
    DOI: 10.1016/j.matcom.2010.10.025
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