Reconstructing biochemical cluster networks

DOI10.1007/s10910-011-9892-6zbMath1274.92054arXiv0906.1342OpenAlexW3106537555MaRDI QIDQ656982

Utz-Uwe Haus, Raymond Hemmecke, Sebastian Pokutta

Publication date: 13 January 2012

Published in: Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL: https://arxiv.org/abs/0906.1342

zbMATH Keywords

Gröbner basescomputer algebrabinomial idealscomputational chemistryreaction networkschemical engineeringelementary reactionsreaction mechanismsreactive intermediates

Mathematics Subject Classification ID

Applications of graph theory (05C90) Classical flows, reactions, etc. in chemistry (92E20) Biochemistry, molecular biology (92C40) Molecular structure (graph-theoretic methods, methods of differential topology, etc.) (92E10)

Uses Software

• CoCoA
• GRIN

Cites Work

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• Converting bases with the Gröbner walk
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• A mathematical approach to solve the network reconstruction problem
• A new general algorithmic method in reaction syntheses using linear algebra