Simulation of chemical reaction networks

The simulation of chemical reaction networks on SPICE has had significant applications. The methodology is rather simple (Wyatt [58], Wyatt, Mikulecky and De Simone [59]). The most extensive of these applications is in the area of biochemical/pharmacological networks (Thakker, Wood, and Mikulecky [75], Thakker and Mikulecky [76], Walz, Caplan, Scriven, and Mikulecky [78]). Let's look at an example from biology. This particular system, folate metabolism, is an important one in the synthesis of nucleic acids on the way to making building blocks for DNA and RNA. For that reason it plays an important role in cancer chemotherapy. (Seither, Trent, Mikulecky, Rape, and Goldman [71,72], Seither, Hearne, Trent, Mikulecky, and Goldman [73], White [79, 80], White and Mikulecky [81]).

The particular biological flavor of this problem manifests itself in many ways, not the least of which is the nonlinearity of the kinetics for each reaction step and the many interactions between constituent chemical entities in the form of various types of inhibition (competitive, non-competitive, etc.)

Included in some of these studies is the parallel capacity to simulate the distribution and transfer of materials in compartmental systems, a specific application of reaction diffusion systems theory and/or batch processing theory.

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