From chemistry-request@server.ccl.net Wed Jan 16 07:50:07 2002 Received: from dux1.tcd.ie ([134.226.1.23]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0GCo7I19922 for ; Wed, 16 Jan 2002 07:50:07 -0500 Received: from ntserver-e2w2.tcd.ie (ntserver-e2w2.tcd.ie [134.226.1.65]) by dux1.tcd.ie (Postfix) with ESMTP id 19D365EB for ; Wed, 16 Jan 2002 12:49:51 +0000 (GMT) X-WebMail-UserID: wallacei Date: Wed, 16 Jan 2002 12:49:51 +0000 Sender: wallacei From: wallacei To: chemistry@ccl.net X-EXP32-SerialNo: 00003180 Subject: Z-Matrix Message-ID: <3C44B06D@ntserver-e2w2.tcd.ie> Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: 7bit X-Mailer: WebMail (Hydra) SMTP v3.61.08 Hi all, I was wondering if any one knew of a free program that can generate Z-matrix interactively. I want to be able to choose the atoms and how they are connected. Thanks for all you help Iain From chemistry-request@server.ccl.net Wed Jan 16 09:16:05 2002 Received: from salmon.maths.tcd.ie (mmdf@[134.226.81.11]) by server.ccl.net (8.11.6/8.11.0) with SMTP id g0GEG4I21551 for ; Wed, 16 Jan 2002 09:16:04 -0500 Received: from synge.maths.tcd.ie by salmon.maths.tcd.ie with SMTP id ; 16 Jan 2002 14:15:54 +0000 (GMT) Date: Wed, 16 Jan 2002 14:15:54 +0000 (GMT) From: Gemma Kinsella To: chemistry@ccl.net Subject: Dlprotein Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I was wondering if anybody has experience in using Dlprotein for molecular dynamics simulations. I'm trying to study an alpha adrenoceptor and am having some problems with my input files. I would be grateful for any advice. Thanks, Gemma From chemistry-request@server.ccl.net Wed Jan 16 11:53:03 2002 Received: from dux1.tcd.ie ([134.226.1.23]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0GGr3I24256 for ; Wed, 16 Jan 2002 11:53:03 -0500 Received: from ntserver-e2w2.tcd.ie (ntserver-e2w2.tcd.ie [134.226.1.65]) by dux1.tcd.ie (Postfix) with ESMTP id 6B6835EC for ; Wed, 16 Jan 2002 16:52:47 +0000 (GMT) X-WebMail-UserID: wallacei Date: Wed, 16 Jan 2002 16:52:47 +0000 Sender: wallacei From: wallacei To: chemistry@ccl.net X-EXP32-SerialNo: 00003180 Subject: Re: Z -Matrix replies Message-ID: <3C45DF59@ntserver-e2w2.tcd.ie> Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-8859-1" Content-Transfer-Encoding: 7bit X-Mailer: WebMail (Hydra) SMTP v3.61.08 Hi all, I would just like to thank everyone for their replies! Everyone seemed to recommend Molden for z-matrix building http://www.cmbi.kun.nl/~schaft/molden/molden.html Thanks Iain From chemistry-request@server.ccl.net Wed Jan 16 13:18:02 2002 Received: from postal.sdsc.edu (IDENT:pBIgte/caj2tJF4gXb7xO76iM7EC6ihO@[132.249.20.114]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0GII1I25474 for ; Wed, 16 Jan 2002 13:18:01 -0500 Received: from koa.sdsc.edu (IDENT:cbR9A7ctvEzlEAGdkvSZbCawAKbfJJIE@koa.sdsc.edu [132.249.23.116]) by postal.sdsc.edu (8.11.6/8.11.6/SDSCserver/21) with ESMTP id g0GIHmN24827; Wed, 16 Jan 2002 10:17:48 -0800 (PST) Received: from localhost by koa.sdsc.edu (SGI-8.9.3/1.11-IRIXclient) with ESMTP id KAA92523; Wed, 16 Jan 2002 10:17:48 -0800 (PST) Date: Wed, 16 Jan 2002 10:17:48 -0800 From: Wibke Sudholt To: wallacei cc: Subject: Re: CCL:Z-Matrix In-Reply-To: <3C44B06D@ntserver-e2w2.tcd.ie> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, try perhaps MOLDEN: http://www.cmbi.kun.nl/~schaft/molden/molden.html I hope that helps, Wibke Sudholt University of California, San Diego On Wed, 16 Jan 2002, wallacei wrote: > Hi all, > > I was wondering if any one knew of a free program that > can generate Z-matrix interactively. > I want to be able to choose the atoms and how they are connected. > > > Thanks for all you help > > Iain > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net From chemistry-request@server.ccl.net Wed Jan 16 08:34:14 2002 Received: from mail2.organik.uni-erlangen.de ([131.188.127.212]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0GDYEI20785 for ; Wed, 16 Jan 2002 08:34:14 -0500 Received: from ccc.chemie.uni-erlangen.de (wtewael [131.188.127.223]) by mail2.organik.uni-erlangen.de (8.8.8/8.1.4-FAU) with ESMTP id OAA15263 for ; Wed, 16 Jan 2002 14:34:03 +0100 (MET) Sender: Wolf-Dietrich.Ihlenfeldt@ccc.chemie.uni-erlangen.de Message-ID: <3C45814A.47059DBF@ccc.chemie.uni-erlangen.de> Date: Wed, 16 Jan 2002 14:34:02 +0100 From: Wolf-Dietrich Ihlenfeldt Organization: CCC, Univ. Erlangen X-Mailer: Mozilla 4.7 [en] (X11; I; IRIX 6.3 IP32) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Re: CCL:Gasteiger charges questions Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit This is a response mailed on behalf of Prof. Gasteiger (gasteiger@chemie.uni-erlangen.de) himself: Dear Mr. Leonard, you might be surprised that Gasteiger is still a living person - and still going strong. A quick internet search should have brought you to our web site. Then you could have addressed me directly. In any case, let me try to answer your questions: The calculation of partial charges in organic molecules falls into two parts: the calculation of sigma-bonded systems and that of pi-bonded systems. There exist quite a few implementations of our approach to charge calculation and I do not know how good a job other people - including commercial companies - have done in reproducing our work. The calculation of charges in sigma-bonded systems (PEOE) has been explicitly published such that anybody that wanted to implement it should have been able to do so correctly. The approach is still valid and all parameters are correctly given in the paper. The calculation of charges in conjugated pi-systems (PEPE), however, is somehow more complicated. Here, you have to first calculate sigma charges and then relax the pi electrons to the sigma charges and sigma and pi electronegativities. Our first approach was presented at a meeting in Croatia and the proceedings were published in Croatica Chimica Acta (I agree that this is not our regular journal for publishing our research!) We further modified our approach and then published it in Angewandte Chemie (J.Gasteiger, H.Saller, Angew.Chem.Intern.Ed.Engl. 24, 687-689 (1985)). This is only a communication giving the essential ideas which makes it not straightforward for people to implement our method. However, any charge calculation in conjugated systems that only considers the sigma method (and unfortunately many people only do this) must provide bad results. It is true that the methods have been developed more than 20 years ago and we had thought of supplementing our methods by quantum mechanical approaches. However, with the advent of combinatorial chemistry people have to deal with really large datasets - and we have used our charge calculations on datasets with millions of structures! Thus, we have been working with these methods over all the years and we have even reimplemeted it recently in C++ as interest in fast calculation of charge continues to go strong. Our newest approach is based on a Huckel method that modifies the parameters based on the sigma charges. This approach is contained in our program package PETRA for the calculation of physicochemical effects in organic molecules. You can access these calculations from our web site (http://www2.chemie.uni-erlangen.de) and use it on molecules of your interest. There is also a manual of the PETRA package on our web site. The PETRA package is also commercially distributed by the company Molecular Networks (info@mol-net.de). If you provide me with your mail address I send you a copy of the Croat.Chim.Acta paper (of historical interest) and of the Angew. Chem. paper. I hope I have helped you with my comments, regards Johnny Gasteiger -- Dr. Wolf-D. Ihlenfeldt Computer Chemistry Center, Institute for Organic Chemistry, University of Erlangen-Nuremberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-26579 Fax (+49)-(0)9131-85-26566 http://www2.ccc.uni-erlangen.de/wdi/ From chemistry-request@server.ccl.net Wed Jan 16 12:03:19 2002 Received: from dirf.bris.ac.uk ([137.222.10.72]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0GH3JI24475 for ; Wed, 16 Jan 2002 12:03:19 -0500 Received: from mole.chm.bris.ac.uk by dirf.bris.ac.uk with SMTP-PRIV with ESMTP; Wed, 16 Jan 2002 17:02:49 +0000 Received: from chth138.chm.bris.ac.uk (chth138.chm.bris.ac.uk [137.222.40.24]) by mole.chm.bris.ac.uk (8.11.6/8.11.6) with ESMTP id g0GGwxH30774 for ; Wed, 16 Jan 2002 16:58:59 GMT From: "AJ Mulholland, Department of Chemistry" Sender: Adrian.Mulholland@bristol.ac.uk Date: Wed, 16 Jan 2002 17:00:23 +0000 To: chemistry@ccl.net Subject: Biomolecular Interactions - conference announcement and call for abstracts Reply-To: bio-int@bristol.ac.uk Message-ID: Priority: NORMAL X-Mailer: Execmail for Win32 Version 5.0.1 Build (55) 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 g0GH3JI24476 Conference Announcement and Call for Abstracts Biomolecular Interactions A Conference dedicated to Prof. Peter A. Kollman Molecular Graphics and Modelling Society Annual International Conference in conjunction with the British Biophysical Society Wills Hall, University of Bristol, 3-5 April 2002 Call for Abstracts Biomolecular Interactions - This conference will bring together leading experts in modelling, theoretical, informatics and experimental approaches to the study of biomolecular interactions, from both academia and industry. The interactions of small ligands with biological macromolecules will be a particular focus. The conference will be dedicated to Prof. Peter A. Kollman, in recognition of his work in the field, and his support of MGMS conferences. Abstracts are invited for consideration for poster and/or oral presentation - details can be found on the conference website at: http://www.chm.bris.ac.uk/enzyme/mgms/outline.html The MGMS particularly wishes to encourage the participation of younger researchers. A limited number of bursaries will be available. The deadline for submission of abstracts is March 3rd 2002. For consideration for oral presentation, early submission of abstracts will be an advantage. Confirmed speakers include: Prof. Johan Åqvist (University of Uppsala) Prof. Alan Cooper (University of Glasgow) Prof. Adrian Elcock (University of Iowa) Dr. Jon Essex (University of Southampton) Dr. Peter Grootenhuis (DuPont Pharmaceuticals) Prof. Steve Homans (University of Leeds) Dr. John Ladbury (University College London) Prof. Kenny Merz (Penn State) Dr. John Mitchell (University of Cambridge) Prof. Tom Simonson (CNRS, Strasbourg) Prof. Mike Sternberg (Imperial College) Dr. Gennady Verkhivker (Pfizer Global Research and Development) Prof. Shoshana Wodak (University Libre de Bruxelles) Dr. Richard Pauptit (AstraZeneca) Questions regarding the conference can be sent to: bio-int@bris.ac.uk Biomolecular Interactions MGMS Annual International Meeting, April 3-5 2002 Wills Hall, University of Bristol http://www.chm.bris.ac.uk/enzyme/mgms/outline.html Contact: Sue Williams, School of Chemistry, University of Bristol, Bristol BS8 1TS UK E-mail: bio-int@bris.ac.uk Phone: +44-(0)117-928-8313 Fax: +44-(0)117-925-0612 From chemistry-request@server.ccl.net Wed Jan 16 11:33:40 2002 Received: from xnero.jenner.ac.uk ([193.133.255.12]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0GGX5I23805 for ; Wed, 16 Jan 2002 11:33:36 -0500 Received: by ThisAddressDoesNotExist with Internet Mail Service (5.5.2653.19) id ; Wed, 16 Jan 2002 16:32:29 -0000 Message-ID: From: Darren Flower To: Darren Flower Subject: Cutting Edge Approaches to Drug Design - 2nd meeting: 13/3/2002 Date: Wed, 16 Jan 2002 16:32:29 -0000 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: multipart/mixed; boundary="----_=_NextPart_000_01C19EAB.63985B50" This message is in MIME format. Since your mail reader does not understand this format, some or all of this message may not be legible. ------_=_NextPart_000_01C19EAB.63985B50 Content-Type: text/plain > Dear Colleague, > > RE: Cutting Edge Approaches to Drug Design II: 13/3/2002 > > On behalf of the committees of the Royal Society of Chemistry Biological > and Medicinal Chemistry Sector and Molecular Modelling Group, I should > like to tell you about a one day meeting we intend to hold early in 2002. > It is called Cutting Edge Approaches to Drug Design II and will be held on > 13th March 2002. > > This meeting is a follow up to a very successful one-day meeting we held > in 2001 which attracted over 110 delegates. Talks will cover vital areas > of the modern drug discovery process, including biological target finding, > virtual chemistry, lead optimisation, Absorption Distribution Metabolism > and Excretion, and a number of worked examples. The meeting will be headed > by a plenary lecture from Prof Janet Thornton, FRS, the newly appointed > head of the European Bioinformatics Institute and founder of Inpharmatica, > who will present her vision of the future of bioinformatics and its impact > on drug discovery. > > I include below a circular for this meeting which includes registration > details: > > <> > There is also a website available for the Cutting Edge Approaches series > of lectures, which should contain any on-going changes to the meeting: > > http://www.jenner.ac.uk/CEAtoDD/CEAtDD.htm > > A hope that you can make it to the meeting. Please feel free to pass this > on to anyone who might be interested. > > Best Wishes > > Dr Darren R Flower > > Chair, RSC Molecular Modelling Group > > Edward Jenner Institute for Vaccine Research > High Street > Compton > Berkshire, UK > RG0 7NN > > Tel: 44 (0) 1635 577954 > fax: 44 (0) 1635 577901 / 577908 > > e-mail: darren.flower@jenner.ac.uk > > http://www.jenner.ac.uk/res-bio.htm > > http://www.rsc.org/lap/rsccom/dab/ind006.htm > > PS > > Apologies if you have recently received more than one communication about > this meeting. Unfortunately, different agencies are involved in > publicising it, and their contacts may overlap. You were identified as > someone who might be interested in this meeting through your involvement > or interest in some form of computational informatics, be that > Bioinformatics, Molecular Modelling, Chemoinformatics, Computer Science, > etc. > > > > > ***************************************************************** -------------IMPORTANT INFORMATION------------- This e-mail is confidential and intended solely for the use of the Person(s) ('the intended recipient') to whom it was addressed. Any views or opinions presented are solely those of the author and do not necessarily represent those of the Edward Jenner Institute for Vaccine Research. It may contain information that is privileged & confidential within the meaning of applicable law. Accordingly any dissemination, distribution, copying, or other use of this message, or any of its contents, by any person other than the intended recipient may constitute a breach of civil or criminal law and is strictly prohibited. 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AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== ------_=_NextPart_000_01C19EAB.63985B50-- From chemistry-request@server.ccl.net Wed Jan 16 14:22:58 2002 Received: from red.CACheSoftware.com ([12.17.172.66]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0GJMvI26871 for ; Wed, 16 Jan 2002 14:22:57 -0500 Received: from daveg.cachesoftware.com (DAVEG-LIFEBOOK.cachesoftware.com. [192.168.110.12]) by red.CACheSoftware.com (8.11.6/8.9.3/3) with ESMTP id g0GJSv027799; Wed, 16 Jan 2002 11:28:57 -0800 Message-Id: <5.1.0.14.0.20020116104532.035e3100@pop3.norton.antivirus> X-Sender: daveg/mail.cachesoftware.com@pop3.norton.antivirus X-Mailer: QUALCOMM Windows Eudora Version 5.1 Date: Wed, 16 Jan 2002 11:24:43 -0800 To: chemistry@ccl.net From: David Gallagher Subject: CALL FOR PAPERS: MOPAC User Group (MUG) Meeting, Orlando ACS Mime-Version: 1.0 Content-Type: multipart/alternative; boundary="=====================_88944548==_.ALT" --=====================_88944548==_.ALT Content-Type: text/plain; charset="us-ascii"; format=flowed CALL FOR PAPERS: MOPAC User Group (MUG) Meeting, Orlando ACS You are invited to participate in the second Mopac Users Group (MUG) Meeting, scheduled for 1pm - 4pm on Sunday April 7, 2002, at the Sheraton Hotel (Florida Bay 2) in conjunction with the Spring ACS Meeting in Orlando, FL. The MUG meeting will include submitted presentations on chemistry and biochemistry applications of MOPAC (all versions) as well as a Q&A session with the author, Dr. J. J. P. Stewart. The full itinerary will be published on the web shortly. The meeting is sponsored by Fujitsu and attendance is free, but as space is limited please register by Web: http://www.cachesoftware.com/mug/ Tel: Kim Hill at (1) 503 746 3602 Email: mailto:khill@cachesoftware.com. Currently, there are speaker's slots still available (20 minutes including questions). Please submit your complete contact information, title and an abstract of between 100 and 200 words to mug@cachesoftware.com by Feb 25, 2002. For more information please visit http://www.cachesoftware.com/mug/ David Gallagher --=====================_88944548==_.ALT Content-Type: text/html; charset="us-ascii"         CALL FOR PAPERS:
        MOPAC User Group (MUG) Meeting, Orlando ACS

You are invited to participate in the second Mopac Users Group (MUG) Meeting, scheduled for 1pm - 4pm on Sunday April 7, 2002, at the Sheraton Hotel (Florida Bay 2) in conjunction with the Spring ACS Meeting in Orlando, FL. The MUG meeting will include submitted presentations on chemistry and biochemistry applications of MOPAC (all versions) as well as a Q&A session with the author, Dr. J. J. P. Stewart. The full itinerary will be published on the web shortly. The meeting is sponsored by Fujitsu and attendance is free, but as space is limited please register by

Web: http://www.cachesoftware.com/mug/
Tel: Kim Hill at (1) 503 746 3602
Email: mailto:khill@cachesoftware.com.

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David Gallagher <dgallagher@cachesoftware.com>

--=====================_88944548==_.ALT-- From chemistry-request@server.ccl.net Wed Jan 16 13:55:39 2002 Received: from uscmail.usc.es ([193.144.75.8]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0GItdI26344 for ; Wed, 16 Jan 2002 13:55:39 -0500 Received: from desoft1 (desoft01.usc.es [193.144.82.147]) by uscmail.usc.es (8.9.1/8.9.1) with SMTP id TAA26800 for ; Wed, 16 Jan 2002 19:55:27 +0100 (MET) Message-ID: <001e01c19ec0$294ac540$935290c1@usc.es> From: "Armando Navarro" To: "ccl" Subject: cos(x^n) integrals Date: Wed, 16 Jan 2002 20:01:09 +0100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_001B_01C19EC8.8A8EB2A0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2600.0000 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 This is a multi-part message in MIME format. ------=_NextPart_000_001B_01C19EC8.8A8EB2A0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear members: Can anybody tell me about the existence of fast algorithms for the = calculations of cos(x^n), where 3
Dear members:
Can anybody tell me about the existence = of fast=20 algorithms for the calculations of cos(x^n), where = 3<n<=3D6?
I have tried numerical Romberg = integration but I=20 would like to know about specific algorithms
 
Dr. Armando Navarro
Departamento de Resonancia Magnetica=20 Nuclear
Edificio CACTUS
Universidade de Santiago de = Compostela
 
------=_NextPart_000_001B_01C19EC8.8A8EB2A0-- From chemistry-request@server.ccl.net Wed Jan 16 15:58:43 2002 Received: from mailbox.engr.sc.edu ([129.252.21.5]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0GKwhI29146 for ; Wed, 16 Jan 2002 15:58:43 -0500 Received: by mailbox.engr.sc.edu with Internet Mail Service (5.5.2653.19) id ; Wed, 16 Jan 2002 15:58:32 -0500 Message-ID: From: "WANG, YIXUAN " To: "'chemistry@ccl.net'" Subject: software for IR plots Date: Wed, 16 Jan 2002 15:58:23 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" Dear All, Based on the QC frequency analysis results, I am thinking to make plots of IR intensity against frequency, like experimental curves rather than scatted lines of Guassview. Dose anybody know such kind of programs? Thanks. ------------------ Yixuan Wang Department of Chemical Engineering University of South Carolina, SC 29208 From chemistry-request@server.ccl.net Wed Jan 16 16:06:46 2002 Received: from myrtle.rtpnc.epa.gov ([134.67.208.33]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0GL6jI29334 for ; Wed, 16 Jan 2002 16:06:45 -0500 Received: from epahub11.rtp.epa.gov (epahub11.rtp.epa.gov [134.67.213.52]) by epamail.epa.gov (PMDF V5.2-32 #42055) with ESMTP id <0GQ1005G4U1Y1F@epamail.epa.gov> for chemistry@ccl.net; Wed, 16 Jan 2002 16:03:14 -0500 (EST) Date: Wed, 16 Jan 2002 16:00:44 -0500 From: Moudgal.Chandrika@epamail.epa.gov Subject: CCL:QSAR models for pathogens/microbes To: chemistry@ccl.net Message-id: MIME-version: 1.0 X-Mailer: Lotus Notes Release 5.0.6a January 17, 2001 Content-type: text/plain; charset=us-ascii X-MIMETrack: Serialize by Router on EPAHUB11/USEPA/US(Release 5.0.6a |January 17, 2001) at 01/16/2002 04:03:21 PM Hello, I had sent the message below some time ago to solicit some information on the feasibility of developing models for health related end-points from microbial contamination and haven't received any responses. Does this mean that this is not possible? Any response will be much appreciated. Thank you! Chandrika Hello, >I would like to know if there has been any work done in terms of QSAR >models for toxins released by pathogens/microbes. If there are any >publications in this area, I would appreciate references and also some >feed back on the feasibility of this task. > >Thank you in advance for your time and attention. > >Chandrika Chandrika J. Moudgal National Center for Environmental Assessment, US EPA 26 W. Martin Luther King Dr., ML 117 Cincinnati, OH 45268 Phone: 513-569-7078 Fax: 513-569-7475 e-mail: moudgal.chandrika@epa.gov From chemistry-request@server.ccl.net Wed Jan 16 23:24:34 2002 Received: from mail.etang.com ([61.152.250.207]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g0H4OOI03774 for ; Wed, 16 Jan 2002 23:24:33 -0500 Received: from lizhenhua (socks.fudan.edu.cn [202.120.224.18]) by mail.etang.com (Postfix) with ESMTP id 6B3361C87EB0B for ; Thu, 17 Jan 2002 12:24:54 +0800 (CST) From: "Zhenhua Li" To: Subject: Is "Vibrational Spectroscopy" generally equals to "IR spectroscopy"? Date: Thu, 17 Jan 2002 12:36:49 +0800 Message-ID: MIME-Version: 1.0 Content-Type: text/plain; charset="gb2312" Content-Transfer-Encoding: 7bit X-Priority: 3 (Normal) X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook IMO, Build 9.0.2416 (9.0.2911.0) X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2600.0000 Importance: Normal Hi, Dear listers, Today several staffs have a discussion about what is the implied or generally accepted meaning of "vibrational spectroscopy". One guy insisted that it is generally accepted that when we talked about vibrational spectroscopy, without specify IR or Raman before it, we must say that it is an "adsorption spectroscopy". But I insisted that any spectroscopy that originated from vibrational adsorption or emission can be called "vibrational spectroscopy". Thus, when we talked about "vibrational spectroscopy", we do not really means it is an IR spectroscopy. This is important since the meaning of this term has appeared in an exam paper. It is important to ensure not to give students wrong concept. Thanks a lot. Li Zhenhua