Subject: pKa calculation (2)

From: "Emadeddin Tajkhorshid" <[email-masked]>
Date: Wed, 27 Nov 1996 14:56:48 +0100

Dear Per-Ola

Thanx for your helpful response to my first question. Actually I am mainly
interested in the change of pKa value with regard to conformational changes.
Therefore we may bypass the calculation of ABSOLUTE pKa and go to RELATIVE one.
I may compare the gas phase proton affinity of teh same species in different
conformations.

Now is it possible to convert the obtained difference, even very rough, to pH
units?  For example is there anything like "1Kcal can be related to .6 pH
unit"?

Any reference and comment is highly appreciated.
Thanx

-- 
Emad
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E. Tajkhorshid				
German Cancer Research Center; DKFZ  Tel: +49 6221 42 2339
Dept. Molecular Biophysics (0810)    FAX: +49 6221 42 2333
P.O.Box 101949			   Email: [email-masked]
69009 Heidelberg, FRG
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