software available for complex kinetics

Petr Kuzmic pkuzmic at
Tue Nov 18 10:44:43 EST 1997

Not long ago in thw sci.chem group Phillipe Schmitt (Chemistry Dept.,
Oxford Univ.) asked about "complex kinetics".  In particular, how could
one distinguish most quickly between several possible molecular
mechanisms such as 

   A + B <==> C


   A + B <==> C* <==> C

based on available experimental data, following the formation of 'C'
over time?  There has been a lively discussion on the subject.  Now we
have used the program DYNAFIT (Analytical Biochemistry vol. 237, pp.
260-273) successfully to discriminate between these mechanisms, and two

   D <==> A + B <==> C


   A + B <==> C
   A + D <==> E	.

The advantage of DYNAFIT is that the program derives automatically the
underlying rate equations from a symbolic input such as


      A + B <==> C*   :    k1    k2
      C* <==> C       :    k3    k4

so that going through two, or four, or fifteen reaction mechanisms can
be done in the matter of minutes regardless of whether the integral
equations can be derived in principle.  The results of this particular
study are quite surprising.  Check it out at

and download the program from


                  --Petr Kuzmic

Petr Kuzmic Ph.D. * BioKin Ltd. * Madison, WI 53708-8336, USA
pkuzmic at * * 608.256.1269 fax

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