A multi-scale computational approach to understanding cancer metabolism

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A first principles Nash equilibrium approach to modeling, simulation, and analysis of metabolic pathways is presented. The modeling framework is described in detail, and small examples illustrating mass and charge balancing, the inclusion of enzymatic reactions in the model, constraint linear independence, and allosteric inhibition are given in order to provide a tutorial for the reader. The methodology is then applied to the methionine salvage pathway in order to demonstrate that it can correctly capture the behavior of an important pathway in the study of cancer. It is shown that methylthioadenosine (MTA) accumulation as a result of the loss of activity of the enzyme S-methyl-5′-thioadenosine phosphorylase (MTAP) is correctly predicted by the Nash equilibrium approach under tight regulation of adenine. Several examples are presented to elucidate the key ideas in modeling cancer metabolism using the Nash equilibrium approach.

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Data Science for Healthcare: Methodologies and Applications