Reformulation Of Models Research Articles

Computer-based derivation, reformulation, and simulation of enzyme reaction models

A computer-based algorithm to derive the rate equation of an enzyme-catalyzed reaction under the assumption of steady state is the basis for additional algorithms that provide the enzyme kineticist with powerful tools to investigate models of the reaction. These algorithms include one to define kinetic constants associated with the mechanism and one to reformulate the rate equation from coefficient form to kinetic form. The reformulation algorithm is a nonnumeric, combinatorial, algebraic expander. A model of the reaction need not be unique. By using a rational approximation to fit experimental data, one can obtain uniqueness of a model to within an equivalence class of models defined in terms of the rational approximation. The ability to derive and reformulate the rate equation on a computer allows the kineticist to propose several models from which he may select those to study further through experimental means. After experimental data are obtained and the model is fitted by a rational approximation, further refinements may be made by iterating the foregoing procedure. The final model is unique to within the equivalence class defined by the rational approximation and order of accuracy prescribed.