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Conclusion and Future Extensions of BioEqCalc

This article has demonstrated how one can use the package BioEqCalc to treat equilibrium problems in biochemical thermodynamics. This has been done primarily by use of examples involving several types of problems that can be of interest. Several extensions of this package can be envisioned. One possible extension could involve the capability to produce contour plots which would show the apparent equilibrium constant [Graphics:../Images/index_gr_390.gif], changes in binding of species X [Graphics:../Images/index_gr_391.gif] and standard molar transformed enthalpy changes [Graphics:../Images/index_gr_392.gif] as functions of T, pX, and I.  It is also possible to make use of more advanced treatments of nonideality. This could involve the Pitzer formalism [15] and/or the mean spherical approximation [16]. The current package deals only with equilibria occurring in a single condensed phase. Thus, the treatment could be extended to include several coexisting condensed phases as well as the gas phase. Additionally, the equilibrium data in the current package are input as either equilibrium constants or as pKs. Clearly, there are some classes of problems where it is more convenient to input values for the standard molar Gibbs free energies of formation [Graphics:../Images/index_gr_393.gif]. Finally, there is a real need to assemble the necessary data for many key biochemical reactions and to have this accessible in a form that is particularly convenient for biochemists.


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