From chemistry-request@www.ccl.net Tue Sep 29 03:11:31 1998 Received: from bioc1.msi.com (bioc1.msi.com [146.202.0.2]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id DAA28040 Tue, 29 Sep 1998 03:11:28 -0400 (EDT) Received: by bioc1.msi.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA12346; Tue, 29 Sep 98 00:10:58 -0700 Received: from unknown(146.202.0.109) by bioc1.msi.com via smap (V2.0) id xma012339; Tue, 29 Sep 98 00:10:50 -0700 Message-Id: <3.0.32.19980929001113.00717738@146.202.6.217> X-Sender: mdoyle@146.202.6.217 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Tue, 29 Sep 1998 00:11:22 -0700 From: Michael Doyle Subject: Re: CCL:xafs / exafs To: CHEMISTRY@www.ccl.net Mime-Version: 1.0 Content-Type: text/enriched; charset="us-ascii" Dear Simon, MSI has some tools in this area. Please see the webpage. http://www.msi.com/solutions/cases/notes/EXAFS1.html MICHAEL
ffff,0000,0000 -=-=-=-=-=-=-=-=-=-=-=- 0000,0000,ffff-=-=-=-=-=-=-=-=-=-=-=- Michael Doyle @ MSI Materials Informatics and QSAR Product Manager WRK 619-799-5358 FAX 619-458-0136 HME 760-471-2910 (VOX&FAX) CAR 760-809-1225 WEB www.msi.com ffff,0000,0000-=-=-=-=-=-=-=-=-=-=-=- 0000,0000,ffff-=-=-=-=-=-=-=-=-=-=-=- ffff,0000,0000The opinions expressed here are solely those of Dr. Michael J. Doyle and do not reflect those of Pharmacopeia or MSI Inc.
From chemistry-request@www.ccl.net Tue Sep 29 07:12:39 1998 Received: from lofre (lofre.uib.es [130.206.33.120]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id HAA21494 Tue, 29 Sep 1998 07:11:39 -0400 (EDT) X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Tue, 29 Sep 1998 13:10:58 UTC+0100 Date: Tue, 29 Sep 1998 13:10:58 UTC+0100 X400-Originator: dqujfm0@PS.UIB.ES X400-Recipients: non-disclosure:; X400-Content-Type: P2-1984 (2) X400-MTS-Identifier: [/PRMD=iris/ADMD=mensatex/C=es/;980929131058] Content-Identifier: 506 From: Juan Frau To: chemistry@www.ccl.net Message-ID: <506*dqujfm0@PS.UIB.ES> Subject: Summary-NMR Software MIME-Version: 1.0 (Generated by Ean X.400 to MIME gateway) Content-Type: multipart/mixed; boundary="=_9'qvVIx?Q" --=_9'qvVIx?Q Content-Type: text/plain; charset=US-ASCII Original question about NMR Software: Hi everybody, We are planning to get the conformation of some strcutures using parameters obtained from NOE calculations. We would like to know which kind of software could be useful for this job. Thanks in advance. ********************************************************************** Dr. Juan Frau Universitat Illes Balears Departament de Quimica Crta Valldemossa, km. 7.5 Palma de Mallorca- 07071 Spain Email: dqujfm0@ps.uib.es FAX: 34 71 17 34 26 ********************************************************************* ANSWERS: ANS.1 From: Quoc Tuan DO To: Juan Frau Subject: Re: CCL:NMR software References: inbox:581 Hola ! Creo que DYANA (de Wuthrich de ETH) es muy bien para estas calculaciones. Esta nueva version es mas de prisa que DIANA, y se puede calcular dinamicas en torsional espacio. Espero que eso puede ayudarte. Quoc Tuan ps: mil perdones para mi castillano, pero me gusta mucho este palabra ;-) Juan Frau wrote: > Hi everybody, > > We are planning to get the conformation of some strcutures using > parameters obtained from NOE calculations. > > We would like to know which kind of software could be useful for > this job. > Thanks in advance. > > ------------------------------------------------------------------------ > > ********************************************************************** > > Dr. Juan Frau > Universitat Illes Balears > Departament de Quimica > Crta Valldemossa, km. 7.5 > Palma de Mallorca- 07071 > Spain > > Email: dqujfm0@ps.uib.es > FAX: 34 71 17 34 26 > ********************************************************************* > MIME-Version: 1.0 Content-Type: text/x-vcard; charset=us-ascii; name="tuan.vcf" Content-Transfer-Encoding: 7bit Content-Description: Card for Quoc Tuan DO filename="tuan.vcf" begin:vcard n:DO;Quoc Tuan x-mozilla-html:FALSE org:Tripos version:2.1 email;internet:tuan@tripos.com title:Support Scientist tel;fax:+33 (0) 1 46 66 68 90 tel;work:+33 (0) 1 46 11 44 42 x-mozilla-cpt:;0 fn:Quoc Tuan DO end:vcard ************************************************************************ ANS.2 Message inbox:588 - Read From: Wayne Steinmetz To: Subject: Re: CCL:NMR software I am currently using Sybyl for this purpose. Sybyl permits one to perform a constrained molecular dynamics search and a constrained energy minimization. The constraints are defined by the NOE's, Don't overlook the value of the proton-proton coupling constants. I am also trying to determine long-range proton-carbon coupling constants. They are needed to define the conformation of my molecule. *********************************************************************** ANS.3 Message inbox:596 - Read From: Ivar Martin To: "'Juan Frau'" [confirm], "chemistry@www.ccl.net" [confirm] Reply-To: "ivarm@boc.ic.ee" Subject: RE: NMR software Dear Juan, Distance geometry program DGEOM95 can do the job you mentioned below. It is available from QCPE. Authors: Jeffrey M. Blaney, Gordon M. Crippen, Andrew Dearing, J. Scott Dixon, David C. Spellmeyer 1984-1995. > We are planning to get the conformation of some structures using > parameters obtained from NOE calculations. > > We would like to know which kind of software could be useful for > this job. > Thanks in advance. All the best! Ivar Martin, Ph.D Department of Bioorganic Chemistry Institute of Chemistry Tallinn Technical University Akadeemia tee 15, EE0026 Tallinn, ESTONIA Phone: +(372 2) 526510 Fax: +(372 2) 526513 E-mail: ivarm@boc.ic.ee ******************************************************************** Thanks everybody --=_9'qvVIx?Q Content-Type: text/plain; charset=US-ASCII #footnote.mail --=_9'qvVIx?Q Content-Type: text/plain; charset=US-ASCII ********************************************************************** Dr. Juan Frau Universitat Illes Balears Departament de Quimica Crta Valldemossa, km. 7.5 Palma de Mallorca- 07071 Spain Email: dqujfm0@ps.uib.es FAX: 34 71 17 34 26 ********************************************************************* --=_9'qvVIx?Q Content-Type: text/plain; charset=US-ASCII --=_9'qvVIx?Q-- From chemistry-request@www.ccl.net Tue Sep 29 09:41:52 1998 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id JAA07496 Tue, 29 Sep 1998 09:41:51 -0400 (EDT) Received: from mail1.its.rpi.edu (root@mail1.its.rpi.edu [128.113.100.7]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id JAA14752 for ; Tue, 29 Sep 1998 09:41:44 -0400 (EDT) Received: from curtp5 (curtp5.chem.rpi.edu [128.113.21.59]) by mail1.its.rpi.edu (8.8.8/8.8.6) with SMTP id JAA76208; Tue, 29 Sep 1998 09:42:12 -0400 Message-ID: <3610E2A4.6D85@rpi.edu> Date: Tue, 29 Sep 1998 09:37:41 -0400 From: "Curt M. Breneman" Reply-To: brenec@rpi.edu Organization: RPI Department of Chemistry X-Mailer: Mozilla 3.02 (WinNT; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Computational Intelligence and Data Mining in High-Throughput Screening: "Dirty QSAR" Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL readers, We are pleased to announce that a special symposium entitled "Computational Intelligence and Data Mining in High-Throughput Screening: Dirty QSAR" is being organized for the 1999 ACS National Meeting in Anaheim, CA. At the present time, at least 18 invited speakers from all aspects of this important area have been confirmed. Dora Schnur (Pharmacopia) and Curt Breneman (RPI) would now like to invite all interested parties to submit abstracts of papers for presentation at this special event. We expect that this session will be of broad interest to researchers in many related fields -- please attend and participate! Curt M. Breneman Associate Professor of Chemistry Rensselaer Polytechnic Institute 110 8th St, Troy, NY 12180 Phone: (518) 276-2678 FAX: (518) 276-4045 E-mail: brenec@rpi.edu Dora Schnur Pharmacopia 101 College Road East Princeton, NJ 08540 Phone: (609) 452-3696 E-mail: dschnur@pharmacop.com From chemistry-request@www.ccl.net Tue Sep 29 12:57:52 1998 Received: from opium.q1.fcen.uba.ar (root@opium.q1.fcen.uba.ar [157.92.31.21]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with ESMTP id MAA01604 Tue, 29 Sep 1998 12:57:39 -0400 (EDT) Received: from opium (churca@opium.q1.fcen.uba.ar [157.92.31.21]) by opium.q1.fcen.uba.ar (8.8.0/8.8.0) with SMTP id NAA27163 for ; Tue, 29 Sep 1998 13:47:30 -0300 Sender: churca@opium.q1.fcen.uba.ar Message-ID: <36110F22.50DB4B9E@q1.fcen.uba.ar> Date: Tue, 29 Sep 1998 13:47:30 -0300 From: Adrian Turjanski X-Mailer: Mozilla 3.0Gold (X11; I; Linux 2.0.0 i586) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: linux memory availability References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers I'd like to know whether is possible to set the memory availability for each user in a linux environment. We have a machine with 128 MB RAM but only allows each user to use up to 64 MB. If someone can help us, we'll thank a lot. Regards, Adrian Adrian Turjanski Universidad de Buenos Aires Argentina From chemistry-request@www.ccl.net Tue Sep 29 13:08:33 1998 Received: from hotmail.com (f116.hotmail.com [207.82.251.46]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id NAA02693 Tue, 29 Sep 1998 13:08:21 -0400 (EDT) Received: (qmail 15699 invoked by uid 0); 29 Sep 1998 17:07:43 -0000 Message-ID: <19980929170743.15698.qmail@hotmail.com> Received: from 128.102.199.140 by www.hotmail.com with HTTP; Tue, 29 Sep 1998 10:07:42 PDT X-Originating-IP: [128.102.199.140] From: "Artiben Taylor" To: chemistry@www.ccl.net Subject: IR intensity Units Content-Type: text/plain Date: Tue, 29 Sep 1998 10:07:42 PDT CCLers: I would appreciate to receive review articles on IR Intensities, and in particular, i would like to know the various units used for IR intensities and the temperature dependance of IR intensities. My immediate requirement is how to convert the IR intensity value in cm/molecule to cm^(-2)atm^(-1) and vice versa. Thanks in advance A Taylor ______________________________________________________ Get Your Private, Free Email at http://www.hotmail.com