Skip to main content
U.S. flag

An official website of the United States government

Official websites use .gov
A .gov website belongs to an official government organization in the United States.

Secure .gov websites use HTTPS
A lock ( ) or https:// means you’ve safely connected to the .gov website. Share sensitive information only on official, secure websites.

BioEqCalc: A Package for Performing Equilibrium Calculations on Biochemical Reactions



D Akers, Robert N. Goldberg


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 (H2O), values of apparent equilibrium constants K', standard transformed Gibbs free energies {Δ}r )rG' and standard transformed enthalpies of reaction {Δ}rH' , calorimetric enthalpies of reaction {Δ}rH(cal), and changes in the binding {Δ}rN(X) of ligands such as X = H+ and Mg+2. 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.
Mathematica Journal
No. 1


activity coefficients, biochemical reactions, chemical thermodynamics, computer programs, enthalpy of reaction, equilibirum calculations, equilibrium constants


Akers, D. and Goldberg, R. (2001), BioEqCalc: A Package for Performing Equilibrium Calculations on Biochemical Reactions, Mathematica Journal (Accessed June 14, 2024)


If you have any questions about this publication or are having problems accessing it, please contact

Created April 1, 2001, Updated February 19, 2017