From chemistry-request@www.ccl.net Wed Aug 19 04:57:19 1998 Received: from rtec01.receptortechnologies.dk ([194.192.178.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id EAA02855 Wed, 19 Aug 1998 04:57:17 -0400 (EDT) Received: from THC by rtec01.receptortechnologies.dk with SMTP (Microsoft Exchange Internet Mail Service Version 5.0.1458.49) id QTHH6BMC; Wed, 19 Aug 1998 10:39:39 +0200 Date: Wed, 19 Aug 1998 10:33:11 +0200 (MET DST) From: Jan Pedersen To: chemistry@www.ccl.net Subject: Common Drugs Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Greetings CCLers, I am in the process of performing a statistical analysis of a number of in-house compound libraries. I am interested in a reference set of molecules which are ``common drugs''. What I would be interested in is a structure file or a list of CAS numbers that describe such a set of structures. I would be interested to hear from researchers that have compiled such sets or are aware of such sets and researchers that would be willing to share such a list. I intend to to post a review of the responses at a later date. Regards -- Jan ----------------------------------------------------------- Dr. Jan T. Pedersen Head, Computational Chemistry and Chemical Informatics Acadia Pharmaceuticals Fabriksparken 58 2600 Glostrup, DENMARK email : jan@Acadia-Pharm.com phone : +45 43 29 30 05 FAX : +45 43 29 30 30 Lore : http://www.acadia-pharm.com ----------------------------------------------------------- From chemistry-request@www.ccl.net Wed Aug 19 05:57:00 1998 Received: from masa.ims.ac.jp (masa.ims.ac.jp [133.48.141.185]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id FAA03027 Wed, 19 Aug 1998 05:56:57 -0400 (EDT) Received: (from mito@localhost) by masa.ims.ac.jp (8.8.5/8.8.5) id SAA15110; Wed, 19 Aug 1998 18:52:02 +0900 (JST) Date: Wed, 19 Aug 1998 18:52:02 +0900 (JST) From: Masakatsu ITO Message-Id: <199808190952.SAA15110@masa.ims.ac.jp> To: chemistry@www.ccl.net Subject: Quantum Chemistry Literature DataBase We are pleased to announce QCLDB is available at http://qcldb.ims.ac.jp/index.html QCLDB is a literature database on ab initio MO calculations published in major journals of Chemistry, Physics and Computer Science since 1978. Data includes author(s), journal name, volume, page, year, substance formulas, methods of calculation, basis sets, physical properties and comments. Most recently released version ( release 97 ) contains 36,856 literature references on ab initio quantum chemistry calculations published in the period from 1978 to 1996. Masakatsu Ito Computer Center of Institute for Molecular Science Myodaiji Okazaki 444 Japan From chemistry-request@www.ccl.net Wed Aug 19 10:18:12 1998 Received: from cesit1.unifi.it (cesit1.unifi.it [150.217.1.31]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id KAA04861 Wed, 19 Aug 1998 10:18:07 -0400 (EDT) Received: from blu.chim1.unifi.it by CESIT1.UNIFI.IT (PMDF V5.1-10 #23168) with SMTP id <01J0SLC37FX200051M@CESIT1.UNIFI.IT> for chemistry@www.ccl.net; Wed, 19 Aug 1998 16:18:09 MET Received: from elisa.chim1.unifi.it by blu.chim1.unifi.it (AIX 3.2/UCB 5.64/4.03) id AA11928; Wed, 19 Aug 1998 16:13:09 +0200 Date: Wed, 19 Aug 1998 16:23:02 +0200 From: "8th Int. Conf. on the Application of the DFT in Chemistry and Physics" Subject: Preliminary Informations Sender: dft99@blu.chim1.unifi.it To: chemistry@www.ccl.net Message-id: <35DADFC6.41C6@chim1.unifi.it> Organization: Dipartimento di Chimica MIME-version: 1.0 X-Mailer: Mozilla 3.04Gold (X11; I; OSF1 V3.2 alpha) Content-type: multipart/mixed; boundary="------------167E2781446B" This is a multi-part message in MIME format. --------------167E2781446B Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit -- ______________________________________________ Prof. Alessandro Bencini Dipartimento di Chimica, Universita' di Firenze 8th Int. Conference on the Application of DFT e-mail: dft99@chim1.unifi.it web: http://www.chim1.unifi.it/dft99 --------------167E2781446B Content-Type: text/html; charset=us-ascii; name="First.html" Content-Transfer-Encoding: 7bit Content-Disposition: inline; filename="First.html" Content-Base: "file:/home/dft99/First.html"
8th International Conference on the Applications of Density Functional Theory to Chemistry and Physics
September 6th-10th 1999, Roma (Italy) 

Dear Collegue,

This is a preliminary message to inform you that the 8th International Conference on the Applications of Density Functional Theory to Chemistry and Physiscs will be held in Roma (Italy) from September 6 to 10, 1999. The Consiglio Nazionale delle Ricerche kindly offered us its Aula Magna for the whole period of the Conference and almost all of the Lectures will be given there. The Organizing Committee was already announced during the last Conference in Wien, and includes V. Barone (Uni. Napoli), A. Bencini (Uni. Firenze), P. Fantucci (Uni. Milano), F. Lelj (Uni. Basilicata) and N. Russo (Uni. Calabria).

If you are interested in attending the conference, please, subscribe our mailing list on the web site:

http://www.chim1.unifi.it/dft99

On the same site you will also find news on the conference as soon as available.

If you know persons potentially interested to attend the meeting, please, give them the address of our web site.

Best Regards

Alessandro

p.s.: This mail has been automatically sent to the mailing list of the DFT97 conference. Sorry if you will receive this message also from other sources. --------------167E2781446B-- From chemistry-request@www.ccl.net Wed Aug 19 16:21:35 1998 Received: from mis.finchcms.edu (mis.finchcms.edu [192.217.124.30]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id QAA03038 Wed, 19 Aug 1998 16:21:35 -0400 (EDT) Received: from [192.217.100.91] by mis.finchcms.edu (SMI-8.6/SMI-SVR4) id PAA14556; Wed, 19 Aug 1998 15:14:28 -0500 X-Sender: walterse@mis.finchcms.edu Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Wed, 19 Aug 1998 15:26:38 -0500 To: CHEMISTRY@www.ccl.net From: "Dr. Eric Walters" Subject: HLB, Hydrophilic-Lipophilic Balance Many years ago I learned about HLB numbers, which estimated properties of surfactants. My recollection is that these are calculated numbers, but I haven't been able to find anything which tells me HOW to calculate them. If you know the secret, could you please pass it along? I will, of course, summarize. Thanks, Eric Walters * D. Eric Walters, Ph.D., Associate Professor, Biochemistry & Molecular Biology * Finch University of Health Sciences/The Chicago Medical School * 3333 Green Bay Road, North Chicago, IL 60064 * ph 847-578-8613;fax 847-578-3240; email: walterse@finchcms.edu * "A man would do nothing if he waited until he could do it so well that * no one would find fault with what he had done." --Cardinal Newman * * * visit my web page! http://www.finchcms.edu/biochem/walters.html * * * From chemistry-request@www.ccl.net Wed Aug 19 17:16:22 1998 Received: from quim.iq.usp.br (quim.iq.usp.br [143.107.46.101]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id RAA03490 Wed, 19 Aug 1998 17:16:21 -0400 (EDT) Received: (sjardino@localhost) by quim.iq.usp.br (8.6.10/SPARC10-IQ2.0) id SAA03002; Wed, 19 Aug 1998 18:06:36 -0300 Date: Wed, 19 Aug 1998 18:06:36 -0300 (EST) From: Sergio Augusto Jardino Filho To: CHEMISTRY@www.ccl.net Subject: stability calculation with Gaussian94 Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL, Some days ago I have send a question, but I have received any answer, so I will try better to explain. I make calculations using Gaussian94. I have a basic question: How can I compare the stability of two molecules with different number of atoms using the result of the absolute energy? Thanks is advance Sergio A. Jardino Filho Univesidade de Sao Paulo Brazil From chemistry-request@www.ccl.net Wed Aug 19 17:25:07 1998 Received: from gardel.psc.edu (gardel.psc.edu [128.182.62.183]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id RAA04487 Wed, 19 Aug 1998 17:25:07 -0400 (EDT) Received: (from mmadrid@localhost) by gardel.psc.edu (8.8.5/8.8.5) id RAA07282; Wed, 19 Aug 1998 17:22:47 -0400 (EDT) From: "Marcela Madrid" Message-Id: <9808191722.ZM7280@gardel.psc.edu> Date: Wed, 19 Aug 1998 17:22:46 -0400 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: amber@cgl.ucsf.edu, chemistry@www.ccl.net Subject: in-vacuum simulations of proteins Cc: mmadrid@gardel.psc.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello, Can anyone suggest papers that have successfully simulated non-globular proteins without explicit consideration of the solvent (using a distance-dependent dielectric function) ? Thanks, Marcela mmadrid@psc.edu From chemistry-request@www.ccl.net Wed Aug 19 22:12:03 1998 Received: from theta1.ben2.ucla.edu (theta1.ben2.ucla.edu [164.67.131.35]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id WAA07540 Wed, 19 Aug 1998 22:12:02 -0400 (EDT) Received: from ewald.mbi.ucla.edu (ewald.mbi.ucla.edu [128.97.39.21]) by theta1.ben2.ucla.edu (8.8.8/8.8.8) with SMTP id TAA31816; Wed, 19 Aug 1998 19:11:53 -0700 Received: from pc-ll.chem.ucla.edu by ewald.mbi.ucla.edu (5.65v4.0/1.1.10.5/18Aug98-0204AM) id AA02923; Wed, 19 Aug 1998 19:11:53 -0700 Message-Id: <9808200211.AA02923@ewald.mbi.ucla.edu> X-Sender: lavelle@mbi.ucla.edu X-Mailer: QUALCOMM Windows Eudora Pro Version 4.0.1 Date: Wed, 19 Aug 1998 19:15:44 -0700 To: "Marcela Madrid" , amber@cgl.ucsf.EDU, chemistry@www.ccl.net From: Laurence Lavelle Subject: Re: in-vacuum simulations of proteins Cc: mmadrid@gardel.psc.edu In-Reply-To: <9808191722.ZM7280@gardel.psc.edu> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Along similar lines, I would appreciate references to work on DNA simulations using a distance-dependent dielectric function. Thanks Laurence At 05:22 PM 8/19/98 -0400, Marcela Madrid wrote: > >Hello, > >Can anyone suggest papers that have successfully simulated >non-globular proteins without explicit consideration of the >solvent (using a distance-dependent >dielectric function) ? > >Thanks, >Marcela >mmadrid@psc.edu >