Subject: SUMMARY ON PREDICTING pKa's

From: <[email-masked]>
Date: Mon, 23 May 1994 16:47:07 -0600 (CST)

DEAR NETTERS,

SOME TIME AGO I REQUESTED INFO. ON PREDICTING THE pKa's OF
ORGANICS.  HERE'S THE SUMMARY OF RESPONSES ...

BILL WELSH
DEPT. OF CHEMISTRY
UNIV. OF MISSOURI-ST. LOUIS 

Bill,

	I don't know if it what you had in mind, but there are two computational methods for calculating pKa's for proteins.  
See: Bashford et al. (1993) Biochem 32, 8045.
and  Yang et al. (1993) Proteins 15, 252-265.

		Hope this helps.

Rob Setlik
Biophysics Dept.
Roswell Park Cancer Inst.
Buffalo, N.Y. 14263

Dear Dr. Welsh (and prospective others);
 
     An excellent programme for predicting pKa values for organic acids and
bases is "pKalc", manufactured by
 
                      CompuDrug Chemistry, Ltd.
                      Furst Sandor utca 5
                      H-1136 Budapest
 
The Marketing Director for CompuDrug Chemistry, Ltd. is Dr. Zoltan Bencz; his
e-mail address is:
 
                      [email-masked]
 
CompuDrug's FAX number is
 
                      (0036 1) 132'25'74
 
CompuDrug has a marketing office in the United States.  For details, please con-
tact CompuDrug directly.
 
Sincerely,
 
S. Shapiro
Abt. orale Mikrobiol. allg. Immunol.
Zahnaerztl. Inst. der Univ. ZH
Plattenstr. 11
Postfach
CH-8028 Zuerich
Internet: [email-masked]

We recently published a paper on the prediction of
Pka's for organic oxyacids:
  Jour. Comp. Chem. 14, 1460 (1993).
P.C. Jurs, Penn State University

        There is a QSAR-type program for predicting pKa's of organic acids,
built on a database of some 2000 compounds. It is available through Discovery
Software Inc. For pricing information, please contact Dr. Mario Dimayuga
(Email address: [email-masked]).
 
Dan Fercu
Department of Chemistry
Case Western Reserve University
10900 Euclid Ave.
Cleveland, OH 44106
 
          TO:  Bill Welsh
          
          RE:  Pka query on CCL
          
          See Perrin, Dempsey, and Sergeant: "pKa Prediction for Organic 
          Acids and Bases," Chapman and Hall, London, 1981.
          
          Check with Gerald Niemi at the Univ Minn-Duluth at 218-720-4270 
          about computerization.
          
          Best regards from "inside the beltway"
          
          Bob
          
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