Subject: pKa calculation

From: "Emadeddin Tajkhorshid" <[email-masked]>
Date: Mon, 25 Nov 1996 12:54:25 +0100

Dear CCLers

I have calculated the energy (HF) of a set of protonated molecules and compared
them with the ones of non protonated species. After inclusion of vibrational
and thermal corrections you can get a figure which can be refered as 'proton
affinity' of the studied molecule. I want to know if there is any relationship
between this proton affinity and pKa of the molecule. Any comment in this
regard will be appreciated.

Thanx in advance

-- 
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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