CVODE, a stiff/nonstiff ODE solver in C
Computers in Physics
Journal of Global Optimization
Evolving petri nets to represent metabolic pathways
GECCO '05 Proceedings of the 7th annual conference on Genetic and evolutionary computation
Bioinformatics
A Software Tool for the Simulation and Optimization of Dynamic Metabolic Models
IWANN '09 Proceedings of the 10th International Work-Conference on Artificial Neural Networks: Part II: Distributed Computing, Artificial Intelligence, Bioinformatics, Soft Computing, and Ambient Assisted Living
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One of the purposes of Systems Biology is the quantitative modeling of biochemical networks. In this effort, the use of dynamical mathematical models provides for powerful tools in the prediction of the phenotypical behavior of microorganisms under distinct environmental conditions or subject to genetic modifications. The purpose of the present study is to explore a computational environment where dynamical models are used to support simulation and optimization tasks. These will be used to study the effects of two distinct types of modifications over metabolic models: deleting a few reactions (knockouts) and changing the values of reaction kinetic parameters. In the former case, we aim to reach an optimal knockout set, under a defined objective function. In the latter, the same objective function is used, but the aim is to optimize the values of certain enzymatic kinetic coefficients. In both cases, we seek for the best model modifications that might lead to a desired impact on the concentration of chemical species in a metabolic pathway. This concept was tested by trying to maximize the production of dihydroxyacetone phosphate, using Evolutionary Computation approaches. As a case study, the central carbon metabolism of Escherichia coli is considered. A dynamical model based on ordinary differential equations is used to perform the simulations. The results validate the main features of the approach.