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**Determination of flux directions by thermodynamic network analysis: Computing informative metabolite pools.**
*(English)*
Zbl 1243.80013

Summary: 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.

### MSC:

80M25 | Other numerical methods (thermodynamics) (MSC2010) |

65C05 | Monte Carlo methods |

### Keywords:

metabolic networks; network thermodynamics; flux directions; Monte Carlo method; Gibbs sampler### Software:

anNET
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\textit{F. Hadlich} et al., Math. Comput. Simul. 82, No. 3, 460--470 (2011; Zbl 1243.80013)

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### References:

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