A Mathematica package BioEqCalc.m has been developed for treating complex equilibria in aqueous solutions. The package is geared towards the treatment of biochemical systems and as such yields information on the molalities and mole fractions of the species in the solution, the activity coefficients of the species and the activity of the solvent (HO), values of apparent equilibrium constants , standard transformed Gibbs free energies and standard transformed enthalpies of reaction , calorimetric enthalpies of reaction , and changes in the binding of ligands such as and . Constraints such as constant pH, pX, and ionic strength I can be introduced into the calculations. The effects of ionic strength are accounted for in the computation. The chemical equilibrium problem is defined by input of the data in a convenient chemical format. Two- and three-dimensional plots of the apparent equilibrium constant as a function of temperature, pX, and ionic strength can be produced.
A Simple Chemical Equilibrium Calculation: Phosphoric Acid
Speciation of Adenosine -triphosphate
Hydrolysis of Adenosine -triphosphate
Additional Capabilities of BioEqCalc
About the Authors
Copyright and Disclaimer
Converted by Mathematica