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## Scholarly Works (163 results)

We examine sub-structuring methods for solving large-scale generalized eigenvalue problems from a purely algebraic point of view. We use the term "algebraic sub-structuring" to refer to the process of applying matrix reordering and partitioning algorithms to divide a large sparse matrix into smaller submatrices from which a subset of spectral components are extracted and combined to provide approximate solutions to the original problem. We are interested in the question of which spectral componentsone should extract from each sub-structure in order to produce an approximate solution to the original problem with a desired level of accuracy. Error estimate for the approximation to the small esteigen pair is developed. The estimate leads to a simple heuristic for choosing spectral components (modes) from each sub-structure. The effectiveness of such a heuristic is demonstrated with numerical examples. We show that algebraic sub-structuring can be effectively used to solve a generalized eigenvalue problem arising from the simulation of an accelerator structure. One interesting characteristic of this application is that the stiffness matrix produced by a hierarchical vector finite elements scheme contains a null space of large dimension. We present an efficient scheme to deflate this null space in the algebraic sub-structuring process.

### A mathematical model for the branched chain amino acid biosynthetic pathways of Escherichia coli K12

As a first step toward the elucidation of the systems biology of the model organism Escherichia coli, it was our goal to mathematically model a metabolic system of intermediate complexity, namely the well studied end product-regulated pathways for the biosynthesis of the branched chain amino acids L-isoleucine, L-valine, and L-leucine. This has been accomplished with the use of kMech (Yang, C.-R., Shapiro, B. E., Mjolsness, E. D., and Hatfield, G. W. (2005) Bioinformatics 21, in press), a Cellerator (Shapiro, B. E., Levchenko, A., Meyerowitz, E. M., Wold, B. J., and Mjolsness, E. D. (2003) Bioinformatics 19, 677-678) language extension that describes a suite of enzyme reaction mechanisms. Each enzyme mechanism is parsed by kMech into a set of fundamental association-dissociation reactions that are translated by Cellerator into ordinary differential equations. These ordinary differential equations are numerically solved by Mathematica (TM). Any metabolic pathway can be simulated by stringing together appropriate kMech models and providing the physical and kinetic parameters for each enzyme in the pathway. Writing differential equations is not required. The mathematical model of branched chain amino acid biosynthesis in E. coli K12 presented here incorporates all of the forward and reverse enzyme reactions and regulatory circuits of the branched chain amino acid biosynthetic pathways, including single and multiple substrate (Ping Pong and Bi Bi) enzyme kinetic reactions, feedback inhibition ( allosteric, competitive, and non-competitive) mechanisms, the channeling of metabolic flow through isozymes, the channeling of metabolic flow via transamination reactions, and active transport mechanisms. This model simulates the results of experimental measurements.

- 4 supplemental PDFs
- 1 supplemental file