Computing Linearly Conjugate Weakly Reversible Kinetic Structures Using Optimization and Graph Theory

Ács, Bernadett and Szederkényi, Gábor and Tuza, Zoltán András and Tuza, Zsolt (2015) Computing Linearly Conjugate Weakly Reversible Kinetic Structures Using Optimization and Graph Theory. MATCH-COMMUNICATIONS IN MATHEMATICAL AND IN COMPUTER CHEMISTRY, 74 (3). pp. 481-504. ISSN 0340-6253

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Abstract

A graph-theory-based algorithm is given in this paper for computing dense weakly reversible linearly conjugate realizations of kinetic systems using a fixed set of complexes. The algorithm is also able to decide whether such a realization exists or not. To prove the correctness of the method, it is shown that weakly reversible linearly conjugate chemical reaction network realizations containing the maximum number of directed edges form a unique super-structure among all linearly conjugate weakly reversible realizations. An illustrative example taken from the literature is used to show the operation of the algorithm.

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