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Solving Buffering Problems with Mathematica Software

S. Kleene
H. Cejtin
Journal / Anthology

Analytical Biochemistry
Year: 1994
Volume: 222
Page range: 310-314

Determining ionic concentrations in buffered solutions usually reduces to solving a set of simultaneous polynomial equations. Mathematica software offers a convenient method for doing this. Using buffering of Ca2+ by ethylene glycol bis (beta-aminoethyl ether)-N,N,N',N'-tetraacetic acid (EGTA) as an example, we provide a Mathematica script to estimate the apparent association constant. A second example shows how to calculate free ion concentrations when two ligands (Ca2+ and Mg2+) compete for one chelator (EGTA). Finally, the concentrations of all species are determined in a complex mixture containing Ca2+ , EGTA, and calmodulin, a protein with four Ca2+ -binding sites. Modifying the examples presented should allow analysis of most practical buffering problems.

*Science > Chemistry