Maximal and minimal realizations of reaction kinetic systems: Computation and properties

G. Szederkényi, K. Hangos, Tamás Péni

Research output: Contribution to journalArticle

35 Citations (Scopus)

Abstract

This paper presents new results about the optimization based generation of chemical reaction networks (CRNs) of higher deficiency. Firstly, it is shown that the graph structure of the realization containing the maximal number of reactions is unique if the set of possible complexes is fixed. Secondly, a mixed integer programming based numerical procedure is given for computing a realization containing the minimal/maximal number of complexes. Moreover, the linear inequalities corresponding to full reversibility of the CRN realization are also described. The theoretical results are illustrated on meaningful examples.

Original languageEnglish
Pages (from-to)309-332
Number of pages24
JournalMatch
Volume65
Issue number2
Publication statusPublished - 2011

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Minimal Realization
Chemical Reaction Networks
Reaction Kinetics
Reaction kinetics
Chemical reactions
Reversibility
Mixed Integer Programming
Integer programming
Numerical Procedure
Linear Inequalities
Optimization
Computing
Graph in graph theory

ASJC Scopus subject areas

  • Chemistry(all)
  • Computer Science Applications
  • Computational Theory and Mathematics
  • Applied Mathematics

Cite this

Maximal and minimal realizations of reaction kinetic systems : Computation and properties. / Szederkényi, G.; Hangos, K.; Péni, Tamás.

In: Match, Vol. 65, No. 2, 2011, p. 309-332.

Research output: Contribution to journalArticle

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