RE: No Subject Given By The Author



Schrodinger do a pKa calc that is a QSAR using QM results. There was a good
 paper in J.Amer.Chem.Soc last year on ab initio calcs to predict pka. It's a
 difficult area as the slightest error will give erroneous results.
 Mr James J Robinson B.Sc. (HONS) MRSC M.Phil
 Molecular Modeller
 Pharmacy and Pharmacology Dept.
 University of Bath
 Claverton Down
 Bath, Somerset, UK.
 BA2 7AY.
 J.J.Robinson' at \`bath.ac.uk
 http://www.bath.ac.uk
 tel +44(0) 1225 826826 ext 4723
 -----Original Message-----
 From: Computational Chemistry List [mailto:chemistry-request' at \`ccl.net]On Behalf Of JEAN P. BLAUDEAU
 Sent: 15 March 2002 18:01
 To: chemistry' at \`ccl.net
 Subject: No Subject Given By The Author
 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
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 HPTi                                FAX:   937-255-4585
 Email: blaudejp' at \`asc.hpc.mil         URL:   http://www.asc.hpc.mil/PET/CCM
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