From chemistry-request*- at -*server.ccl.net Mon Mar 18 04:52:07 2002 Received: from pat.bath.ac.uk (IDENT:exim # - at - # [138.38.32.2]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g2I9q7p29015 for ; Mon, 18 Mar 2002 04:52:07 -0500 Received: from mary.bath.ac.uk ([138.38.32.14] ident=mmdf) by pat.bath.ac.uk with smtp (Exim 3.12 #1) id 16mto5-0001ML-00; Mon, 18 Mar 2002 09:51:57 +0000 Received: from prpcn144 ( prpc-n144.bath.ac.uk [138.38.128.144] ) by mary.bath.ac.uk id aa29222 ; 18 Mar 2002 09:51 +0000 From: James Robinson To: "JEAN P. BLAUDEAU" Cc: Chemistry Subject: RE: No Subject Given By The Author Date: Mon, 18 Mar 2002 09:52:18 -0000 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) Importance: Normal X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 In-Reply-To: Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id g2I9q7p29016 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 --------------------------------------------------------------------------- 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: blaudejp # - at - # asc.hpc.mil URL: http://www.asc.hpc.mil/PET/CCM --------------------------------------------------------------------------- -= This is automatically added to each message by mailing script =- CHEMISTRY {*at*} ccl.net -- To Everybody | CHEMISTRY-REQUEST {*at*} ccl.net -- To Admins MAILSERV \\at// ccl.net -- HELP CHEMISTRY or HELP SEARCH CHEMISTRY-SEARCH[ AT ]ccl.net -- archive search | Gopher: gopher.ccl.net 70 Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl -x- at -x- ccl.net