software available for complex kinetics

Petr Kuzmic pkuzmic at biokin.com
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

and

   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
more:

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

and

   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

   [mechanism]

      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

   http://www.biokin.com/dynafit/tutorial/crown/index.shtml

and download the program from 

   http://www.biokin.com/dynafit/index.shtml

                    Regards,

                  --Petr Kuzmic

_____________________________________________________________
Petr Kuzmic Ph.D. * BioKin Ltd. * Madison, WI 53708-8336, USA
pkuzmic at biokin.com * http://www.biokin.com * 608.256.1269 fax




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