From chemistry-request@server.ccl.net Thu Dec 21 05:56:27 2000 Received: from alpha.luc.ac.be (alpha.luc.ac.be [193.190.2.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA18760 for ; Thu, 21 Dec 2000 05:56:26 -0500 Received: from sbg-ts (sbg-ts.luc.ac.be [193.190.1.15]) by alpha.luc.ac.be (8.9.3/8.9.3) with SMTP id LAA31642 for ; Thu, 21 Dec 2000 11:56:16 +0100 (MET) Date: Thu, 21 Dec 2000 11:56:16 +0100 (MET) Message-Id: <200012211056.LAA31642@alpha.luc.ac.be> X-Sender: skwasnie@mail.luc.ac.be X-Mailer: Windows Eudora Pro Version 2.1.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: sergiusz kwasniewski Subject: bandgap from UV/Vis spectra Hi, we're trying to 'guess' a bandgap from our calculated UV/Vis spectra, but instead of using the first peak maximum (lowest energy) I've heard that experimentalists working on polymers take the crossing of the tangient at the point of inflection at the low energy side. Now my question is if someone knows why they proceed like this and more importantly where I can find a reference about this ? Thanks in advance .. I'll summarize if someone would be interested in this .. Sergiusz ___________________________________________________ Sergiusz Kwasniewski LUC SBG/TS Universitaire Campus Gebouw D 3590 Diepenbeek BELGIUM tel(direct): 032 (0)11/268315 fax : 032 (0)11/268301 email : sergiusz.kwasniewski@luc.ac.be http://www.luc.ac.be/Research/TheoChem ___________________________________________________ From chemistry-request@server.ccl.net Thu Dec 21 17:43:36 2000 Received: from galaxy.pnl.gov (galaxy.pnl.gov [130.20.64.136]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA22668 for ; Thu, 21 Dec 2000 17:43:31 -0500 Received: from CONVERSION-DAEMON by pnl.gov (PMDF V5.2-33 #42505) id <01JXYX3YKTQA8Y5GL6@pnl.gov> for chemistry@ccl.net; Thu, 21 Dec 2000 14:41:02 PST Received: from vscan2.pnl.gov ([130.20.64.141]) by pnl.gov (PMDF V5.2-33 #42505) with SMTP id <01JXYX3FN0K08WWLEM@pnl.gov> for chemistry@ccl.net; Thu, 21 Dec 2000 14:40:36 -0800 (PST) Received: from 130.20.128.21 by vscan2.pnl.gov (InterScan E-Mail VirusWall NT) ; Thu, 21 Dec 2000 14:38:06 -0800 (Pacific Standard Time) Received: by PNLMSE1.pnl.gov with Internet Mail Service (5.5.2448.0) id ; Thu, 21 Dec 2000 14:38:04 -0800 Date: Thu, 21 Dec 2000 14:37:59 -0800 From: "Windus, Theresa L" Subject: David Young's web site To: "'chemistry@ccl.net'" Message-id: <6DBB005AF9DDD31193030008C7A49DC831F65E@pnlmse8.pnl.gov> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.5.2448.0) Content-type: text/plain; charset="iso-8859-1" Hi All, I have been trying to find David Young's web site which must have moved (maybe David moved?) and which had a lot of useful information about running calculations. The old URL was http://www.auburn.edu/~youngd2/topics Anyone know where the pages have moved to? Thanks and Happy Holidays, Theresa From chemistry-request@server.ccl.net Thu Dec 21 13:30:57 2000 Received: from dedalus.lcc.ufmg.br (dedalus.lcc.ufmg.br [150.164.65.10]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA21371 for ; Thu, 21 Dec 2000 13:30:51 -0500 Received: from dedalus.lcc.ufmg.br (montana.qui.ufmg.br [150.164.20.124]) by dedalus.lcc.ufmg.br (8.9.3/8.9.3) with ESMTP id QAA18982; Thu, 21 Dec 2000 16:29:59 -0200 Message-ID: <3A423751.94DF3A88@dedalus.lcc.ufmg.br> Date: Thu, 21 Dec 2000 15:01:05 -0200 From: Carlos Montanari Organization: UFMG X-Mailer: Mozilla 4.76 [en]C-CCK-MCD NetscapeOnline.co.uk (Win98; U) X-Accept-Language: en-GB,en MIME-Version: 1.0 To: amber@cgl.ucsf.edu, chemistry@ccl.net, qsar_society@msi.com, pn-net@SBQ.Org.BR, dmd@SBQ.Org.BR Subject: Brazilian Symposium on Medicinal Chemistry Content-Type: multipart/mixed; boundary="------------E3849DB03E2E53847DDC9B51" This is a multi-part message in MIME format. --------------E3849DB03E2E53847DDC9B51 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Announcement: Dear colleague, It is our pleasure to announce the first Brazilian interdisciplinary symposium on Medicinal Chemistry: QSAR and Molecular Modelling, organised by the Division of Medicinal Chemistry of the Brazilian Chemical Society, to be held at the Federal University of Minas Gerais, in Belo Horizonte, from November 11 to 16, 2001. The scientific programme will include the following topics: 1. Perspectives in drug discovery and design of antiprotozoan drugs; 2. Receptor-based prediction of binding affinities; 3. Membranes and drug design; 4. Applications of multivariate QSAR; 5. Medicinal chemistry of natural products. The following speakers have already confirmed their attendance: 1. Christophe Verlinde, USA Protein structure-based design of anti-protozoal drugs 2. David W. Boykin, USA DNA minor groove binders as antiprotozoan agents 3. Glaucius Oliva, BRA Target-directed drug discovery in tropical diseases 4. John Dearden, UK QSAR modelling of toxicity of drugs 5. Tudor Oprea, SW Integrating DMPK and binding affinity predictions: a paradigm shift in lead discovery 6. Ferran Sanz, Spain Comparison of biomolecules on the basis of molecular interaction potentials 7. Gerd Folkers, CH Designing the keys and engineering the locks: CAMD approaches in gene therapy 8. Antonia Tavares do Amaral, BRA 9. Roy Bruns, BRA Multivariate planning, data analysis and QSAR 10. Anderson Coser Gaudio, BRA Computer simulation of the drug-receptor interaction 11. Hugo Kubinyi, Germany Chemical similarity and biological activity 12. Otto Richard Gotllieb, BRA 1999 Nobel Prize nominee 13. Joćo B. Calixto, BRA The role of natural products in the process of drug discovery and development 14. Gabriele Cruciani Application of QSPR models in pharmaceutical research Abstracts related to these topics are welcome. The official language will be English. The deadline for abstract contributions is July 23, 2001. Please visit our homepage for a continuing update of this programme: http://www.qui.ufmg.br/~nequim/qsar/brasmedchem.html Carlos Montanari On behalf of Organising Committee --------------E3849DB03E2E53847DDC9B51 Content-Type: text/x-vcard; charset=us-ascii; name="montana.vcf" Content-Transfer-Encoding: 7bit Content-Description: Card for Carlos Montanari Content-Disposition: attachment; filename="montana.vcf" begin:vcard n:Montanari;Carlos tel;fax:+55-31-499-5700 tel;work:UFMG x-mozilla-html:FALSE url:http://www.qui.ufmg.br/~nequim org:Federal University of Minas Gerais;Chemistry version:2.1 email;internet:montana@apolo.qui.ufmg.br title:Dr adr;quoted-printable:;;Instituto de Ci=EAncias Exatas =0D=0AN=FAcleo de Estudos em Qu=EDmica Medicinal-NEQUIM=0D=0AAv. Pres. Antonio Carlos, 6627=0D=0A;Belo Horizonte;Minas Gerais;31270-901;Brazil fn:Carlos Montanari end:vcard --------------E3849DB03E2E53847DDC9B51--