Global kinetic explorer: a new computer program for dynamic simulation and fitting of kinetic data

Anal Biochem. 2009 Apr 1;387(1):20-9. doi: 10.1016/j.ab.2008.12.024. Epub 2008 Dec 25.

Abstract

We describe a new dynamic kinetic simulation program that allows multiple data sets to be fit simultaneously to a single model based on numerical integration of the rate equations describing the reaction mechanism. Unlike other programs that allow fitting based on numerical integration of rate equations, in the dynamic simulation rate constants, output factors, and starting concentrations of reactants can be scrolled while observing the change in the shape of the simulated reaction curves. Fast dynamic simulation facilitates the exploration of initial parameters that serve as the starting point for nonlinear regression in fitting data and facilitates exploration of the relationships between individual constants and observable reactions. The exploration of parameter space by dynamic simulation provides a powerful tool for learning kinetics and for evaluating the extent to which parameters are constrained by the data. This feature is critical to avoid overly complex models that are not supported by the data.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • 3-Phosphoshikimate 1-Carboxyvinyltransferase / metabolism
  • Alanine Racemase / metabolism
  • Algorithms
  • Bicyclic Monoterpenes
  • Computer Simulation
  • DNA-Directed DNA Polymerase / metabolism
  • Deoxyguanine Nucleotides / metabolism
  • Humans
  • Isomerism
  • Kinesins / metabolism
  • Kinetics*
  • Models, Chemical
  • Monoterpenes / chemistry
  • RNA, Catalytic / metabolism
  • Software*
  • Tetrahymena / enzymology
  • Tryptophan Synthase / metabolism

Substances

  • Bicyclic Monoterpenes
  • Deoxyguanine Nucleotides
  • Monoterpenes
  • RNA, Catalytic
  • 8-oxodeoxyguanosine triphosphate
  • 3-Phosphoshikimate 1-Carboxyvinyltransferase
  • DNA-Directed DNA Polymerase
  • Kinesins
  • Tryptophan Synthase
  • Alanine Racemase
  • alpha-pinene