From chemistry-request@server.ccl.net Tue Jul 13 11:14:10 1999 Received: from gatekeeper.itqb.unl.pt (qmailr@gatekeeper.itqb.unl.pt [193.136.177.1]) by server.ccl.net (8.8.7/8.8.7) with SMTP id LAA01987 for ; Tue, 13 Jul 1999 11:14:08 -0400 Received: (qmail 14475 invoked from network); 13 Jul 1999 15:07:29 -0000 Received: from brutus.itqb.unl.pt (193.136.176.2) by gatekeeper.itqb.unl.pt with SMTP; 13 Jul 1999 15:07:29 -0000 Received: from model.itqb.unl.pt by brutus.itqb.unl.pt (5.65v4.0/1.1.8.2/30Apr98-1221PM) id AA10308; Tue, 13 Jul 1999 16:07:29 +0100 Message-Id: <3.0.6.32.19990713160616.0086e910@brutus.itqb.unl.pt> X-Sender: claudio@brutus.itqb.unl.pt X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.6 (32) Date: Tue, 13 Jul 1999 16:06:16 +0100 To: CHEMISTRY@ccl.net From: =?iso-8859-1?Q?Cl=E1udio?= Soares Subject: Solvation energies of iodide organic compounds Cc: claudio@itqb.unl.pt, nunoe@itqb.unl.pt Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id LAA01988 Dear CClers We need solvation parameters for iodine to apply in molecular docking methods (G=alpha*SAS like methods). So far we did not find any parameter for iodine in the literature. Is anyone aware of these parameters for iodine somewhere? Alternatively, we can try to derive these parameters for iodine ourselves, but for that we need solvation energies (in water) of organic molecules containing iodine and that hasn't been easy either. Regards, Cláudio Soares -------------------------------------------------------------------- Cláudio Soares | Instituto de Tecnologia | Química e Biológica |Phone:(351-1)4469610/4469100 6º Piso, Av. da Republica | Fax :(351-1)4411277 Apartado 127 |email:claudio@itqb.unl.pt 2781-901 OEIRAS Portugal |http://www.itqb.unl.pt/~claudio