Subject: Quantum mechanical pKa's

From: "JEAN P. BLAUDEAU" <[email-masked]>
Date: Fri, 15 Mar 2002 13:00:39 -0500

Hello,
I am wondering if anyone would know of any programs that can calculate
pKa's quantum mechanically.  I think ChemCad calculates them
semi-empirically, but I would prefer a QM method.
                            Thank you,
                                 Jean

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Jean-Philippe Blaudeau              ASC/HP, 2435 5th Street, Bldg. 676
Director of Computational           Wright-Patterson Air Force Base
Chemistry and Materials             Ohio, 45433-7802
PET ASC MSRC &                      Phone: 937-904-5145
HPTi                                FAX:   937-255-4585
Email: [email-masked]         URL:   http://www.asc.hpc.mil/PET/CCM
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From: Wibke Sudholt <[email-masked]>
Date: Fri, 15 Mar 2002 16:14:58 -0800

Hello,

Schroedinger's quantum chemical code Jaguar has a pKa prediction module.
See http://www.schrodinger.com/Products/pka.html.

Best regards,

Wibke Sudholt
University of California, San Diego