DERIVFIT - A PROGRAM FOR RATE-EQUATION PARAMETER FITTING USING DERIVATIVES

A C program for fitting parameters in enzymatic rate equations is pres ented. The DerivFit program employs the reaction scheme in the form of ordinary differential equations (ODEs). The kinetic parameters are fi tted to the experimental data by minimizing the sum of squared deviati ons of experimental points from theoretically predicted progress curve s. In the minimization process we use the Gradient, Newton, and Marqua rdt algorithms. The gradients are calculated explicitly by solving a s et of additional ODEs that are automatically attached by the program, taking advantage of a general formulation of the basic ODEs that deter mine the reaction's time course. The program is applied to simple enzy matic systems including slow tight-binding inhibition. (C) 1998 Academ ic Press.