From: HOLLADAYL@aol.com
  To  : rasmb@alpha.bbri.org
  Date: Wed, 18 Oct 2000 20:46:37 EDT

suggestions for polypeptide calculation program??

Hey you-uns (that is East Tennessee for you-all):

I'm soliticing suggestions for additions to a Windows/Delphi program to do 
calculations based on aa and carbohydrate composition.  Here is what it will 
do as of now:

1. vbar by Cohn-Edsall, Zamayatin, Privalov scales
2. refractive index increment at 675 nm
3. various hydrophobicity/ hydrophilicity scales
3. titration curve at 0- 40 C with Debye Huckel ionic strength effects
4. electrophoretic mobility contour plots as a f(pH,I)
    by Overbeek-Wiersema and my own (better)  neural net model
5. electrostatic free energy contour plot as a f(pH,I).
6.  Verwey-Overbeek dimerization electrostatic free energy (both constant 
    potential and constant charge) contour plots as a f(pH, I);
7. absorption spectra and 1st thru 4th derivatives in water, EtOH, and in 6 M 
Gdm-Cl

The electrostatics are done with the compact uniformly charged sphere model 
with pKa's adjusted for temperature.

OK,,,  what other calculations would be nice?  Please provide a literature 
reference for anything fancy.

Note that I'm assuming that ONLY the composition, not the sequence, is 
available.

I plan to make this available with a LONG Word doc file later this fall when 
fully ripened.

best regards

Les Holladay