From owner-chemistry@ccl.net Wed Sep 4 06:53:03 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id FAA21709; Wed, 4 Sep 1996 05:55:54 -0400 (EDT) Received: from goliat.ugr.es for aentrena@goliat.ugr.es by bedrock.ccl.net (8.7.5/950822.1) id FAA05756; Wed, 4 Sep 1996 05:55:51 -0400 (EDT) Received: from quimfarm2 (quimfarm2.ugr.es [150.214.65.52]) by goliat.ugr.es (8.6.10/8.6.12) with SMTP id LAA03712 for ; Wed, 4 Sep 1996 11:58:50 +0100 Message-ID: <322DCC82.118@goliat.ugr.es> Date: Wed, 04 Sep 1996 11:37:54 -0700 From: "Dr. Antonio Entrena" Organization: Dpto. Quimica Organica. Fac. Farmacia. Universidad de Granada. 18071 GRANADA (sPAIN) X-Mailer: Mozilla 2.0 (Win16; I) MIME-Version: 1.0 To: Computational Chemistry List Subject: TS on a SN2 reaction Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear users: I need to calculate the TS for a variety of SN2 reactions using semiempirical Mopac calculation and I have some problems. I will be very greatfull for every help that you can gave me. The strategy that I have used is the following: I have define a dummy atom in order to fix the geometry of the nuclephile and the leaving group as in the following scheme: Du..........C | | Nu..........C---L I have defined the distance between the dummy atom (Du) and the upper carbon atom about 10 A and between the nucleophile (Nu) and the lower carbon atom about 5 A. The Du-C-C-Nu and Du-C-C-L dihedral angles have been defined as 0 and 180 degrees, respectively. I used the symmetry keyword (option 17) in order to varies the C-C-Nu bond angle as 180 degrees - C-C-L bond angle during the calculation. I believe that with those definitions, the nucleophile, the carbon atom and the leaving group (L) must be in straight line when the distances Nu-C is decreased at 0.1 or 0.05 A intervale. I expect that when the nucleophile is located at a apropiate distance the distance C-L begin to increase so that the geometry of higher energy could be used to optimized the TS of the reaction, but this does not occur. When the nuclephile is about 2.4-2.2 A, the leaving group is inmediately ejected to a distance of 3.5 A or more. Can anybody with experience in this type of calculations gave me some orientations to resolve this problem?. Please, e-mail directly to me and I will summarized to the net. Sincerely A. Entrena From Kris.Boulez@rug.ac.be Wed Sep 4 07:53:06 1996 Received: from mserv.rug.ac.be for Kris.Boulez@rug.ac.be by www.ccl.net (8.7.5/950822.1) id HAA21884; Wed, 4 Sep 1996 07:01:46 -0400 (EDT) Received: from bionmr1.rug.ac.be by mserv.rug.ac.be with SMTP id AA03957 (5.67b/IDA-1.5 for <@mserv.rug.ac.be:chemistry@www.ccl.net>); Wed, 4 Sep 1996 13:01:43 +0200 Received: by bionmr1.rug.ac.be (950215.SGI.8.6.10/931108.SGI.AUTO.ANONFTP) id NAA01522; Wed, 4 Sep 1996 13:01:32 +0200 Date: Wed, 4 Sep 1996 13:01:30 +0200 (MDT) From: Kris Boulez Subject: chemistry related mailing lists WWW pages To: chemistry@www.ccl.net In-Reply-To: <9609031053.ZM10224@sage.syntex.com> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello, During the last year or so I kept a set of WWW pages on chemistry related mailing lists at http://bionmr1.rug.ac.be/chemistry/ As I'll move on to another job in the very near future I will not be able to maintain these pages. So I'm looking for someone who wants to take these pages over from me Unless noone volunteers the pages will stay at the abovementioned URL, but will only be rarely updated. If you volunteer to take over, reply to me by private E-mail please, Kris, ---- Kris Boulez (Kris.Boulez@rug.ac.be) Biomolecular NMR unit University of Ghent, Belgium From teuler@idris.fr Wed Sep 4 10:53:11 1996 Received: from lumiere.idris.fr for teuler@idris.fr by www.ccl.net (8.7.5/950822.1) id KAA22588; Wed, 4 Sep 1996 10:13:19 -0400 (EDT) Received: from sailor.idris.fr (teuler@sailor.idris.fr [130.84.12.91]) by lumiere.idris.fr (8.7.5/8.7.3) with ESMTP id QAA06819; Wed, 4 Sep 1996 16:01:34 +0200 Received: (from teuler@localhost) by sailor.idris.fr (8.7.3/8.7.3) id QAA24164; Wed, 4 Sep 1996 16:01:28 +0200 From: Jean-marie Teuler Message-Id: <199609041401.QAA24164@sailor.idris.fr> X-Mailer: exmh version 1.6.2 7/18/95 To: cc: chemistry@www.ccl.net Subject: Re: CCL:Comp Chem & Drug Design Journals In-reply-to: (Your message of Tue, 03 Sep 96 11:03:43 D.) <960903110343.202148e9@dtpax2.ncifcrf.gov> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Wed, 04 Sep 96 16:01:28 +0100 > Has anyone of you compiled or seen a list of Journals which are > mainly devoted to Computational Chemistry and/or Drug Design? > Are the any web sites where I can find this? Related information > such as citation rate would be helpful. > Thanks. > > Leming Shi > shil@dtpax2.ncifcrf.gov I have tried to keep a list of chemistry related journals on our Web server http://www.cpma.u-psud.fr/revues.html Truly, Jean-Marie Teuler /--------------------------------------------------------\ | Jean-Marie Teuler | | | CNRS-IDRIS | Messagerie : teuler@idris.fr | | Batiment 506 | | | B.P. 167 | | | 91403 Orsay Cedex | | | France | | \--------------------------------------------------------/ From jsl@virgil.ruc.dk Wed Sep 4 11:53:07 1996 Received: from emma.ruc.dk for jsl@virgil.ruc.dk by www.ccl.net (8.7.5/950822.1) id LAA22904; Wed, 4 Sep 1996 11:40:44 -0400 (EDT) Received: from virgil.ruc.dk by emma.ruc.dk (4.1/JBA-1.18) id AA25498; Wed, 4 Sep 96 17:44:37 +0200 Received: from VIRGIL/MAILQUEUE by virgil.ruc.dk (Mercury 1.21); 4 Sep 96 17:38:38 +0100 Received: from MAILQUEUE by VIRGIL (Mercury 1.21); 4 Sep 96 17:38:36 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry@www.ccl.net Date: Wed, 4 Sep 1996 17:38:31 +0100 Subject: CCL: Dirac's famous statement Priority: normal X-Mailer: Pegasus Mail for Windows (v2.23) Message-Id: <326D845C86@virgil.ruc.dk> To the CCL community: The following statement by the great British theoretician P. A. M. Dirac is frequently quoted in textbooks and papers: "The underlying physical laws necessary for the matematical theory of a large part of physics and the whole of chemistry are ... completely known" He should have made this statement in 1928 (or 1929), and, according to my notes, he should have continued: "The difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble. It therefore becomes desirable that approximate practical methods of applying quantum maechanics should be developed, which can lead to an explanation of the main features of atomic systems without too much computation" I would like to read the original source of these interesting remarks, apparently made only some months after the birth of quantum mechanics. But where did Dirac publish his famous statement? Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- JENS SPANGET-LARSEN Department of Chemistry Phone: +45 46757711 Roskilde University (RUC) Fax: +45 46757721 POB 260, DK-4000 Roskilde, Denmark E-Mail: JSL@virgil.ruc.dk =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- From schrecke@zinc.chem.ucalgary.ca Wed Sep 4 12:53:12 1996 Received: from zinc.chem.ucalgary.ca for schrecke@zinc.chem.ucalgary.ca by www.ccl.net (8.7.5/950822.1) id MAA23218; Wed, 4 Sep 1996 12:36:35 -0400 (EDT) From: Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA11838; Wed, 4 Sep 1996 10:17:22 -0600 Message-Id: <9609041617.AA11838@zinc.chem.ucalgary.ca> Subject: Dirac's dictum To: jsl@virgil.ruc.dk (Jens Spanget-Larsen) Date: Wed, 4 Sep 1996 10:17:19 -0600 (MDT) Cc: chemistry@www.ccl.net In-Reply-To: <326D845C86@virgil.ruc.dk> from "Jens Spanget-Larsen" at Sep 4, 96 05:38:31 pm Reply-To: schrecke@zinc.chem.ucalgary.ca (Georg Schreckenbach) Organization: Department of Chemistry, University of Calgary X-Mailer: ELM [version 2.4 PL23] Content-Type: text Hi Jens, I haven't looked up the original paper myself, but I found the quote cited as P.A.M. Dirac, Proc.R.Soc.London Ser.A 123, 714 (1929). The qote is now known as "Dirac's dictum". Appareantly, it is from a speech that Dirac gave in Cambridge in 1929. The paragraph before the "dictum" is equally interesting, because Dirac thought that the newly developed theory of relativistic quantum mechanics would be of no importance for chemical applications. Yours, Georg -- ============================================================================== Georg Schreckenbach Tel: (Canada)-403-220 8204 Department of Chemistry FAX: (Canada)-403-289 9488 University of Calgary Email: schrecke@zinc.chem.ucalgary.ca 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4 ============================================================================== From tmphilip@uclink2.berkeley.edu Wed Sep 4 13:53:08 1996 Received: from uclink4.berkeley.edu for tmphilip@uclink2.berkeley.edu by www.ccl.net (8.7.5/950822.1) id NAA23421; Wed, 4 Sep 1996 13:11:55 -0400 (EDT) Received: from uclink2.berkeley.edu (uclink2.berkeley.edu [128.32.136.72]) by uclink4.berkeley.edu (8.7.5/8.6.12) with ESMTP id KAA16858 for ; Wed, 4 Sep 1996 10:10:21 -0700 (PDT) Received: from localhost (tmphilip@localhost) by uclink2.berkeley.edu (8.7.5/8.6.12) with SMTP id KAA29496 for ; Wed, 4 Sep 1996 10:05:41 -0700 Date: Wed, 4 Sep 1996 10:05:39 -0700 (PDT) From: "Thomas M. Philip" To: chemistry@www.ccl.net Subject: Hydrogen capped amino acid residues for Cornell et al. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am interested in finding the hydrogen capped terminal amino acid residues for the Cornell et al. force fields. I could only find the zwitter ionic form. I would appreciate any help in locating this information. Thank you. Thomas M. Philip tmphilip@uclink2.berkeley.edu From owner-chemistry@ccl.net Wed Sep 4 15:53:10 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id PAA24002; Wed, 4 Sep 1996 15:00:13 -0400 (EDT) Received: from ariz.library.ucsb.edu for huber@library.ucsb.edu by bedrock.ccl.net (8.7.5/950822.1) id PAA13941; Wed, 4 Sep 1996 15:00:12 -0400 (EDT) Received: by ariz.library.ucsb.edu (5.65/DEC-Ultrix/4.3) id AA19299; Wed, 4 Sep 1996 12:00:06 -0700 Date: Wed, 4 Sep 1996 12:00:05 -0700 (PDT) From: Chuck Huber To: CHEMICAL INFORMATION SOURCES DISCUSSION LIST Cc: chemed-l@uwf.cc.uwf.edu, chemind-l@derwent.co.uk, chemistry@ccl.net Subject: 1998 Herman Skolnik Award Nominations In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The following message has been posted to the Chemical Information, Chemical Education, Chemical Structure Indexing and Computational Chemistry listservs. Please excuse any duplication. Chuck Huber Davidson Library University of California Santa Barbara huber@library.ucsb.edu Call for Nominations --------------------------------------------------------------------------- The American Chemical Society Division of Chemical Information (CINF) --------------------------------------------------------------------------- 1998 Herman Skolnik Award --------------------------------------------------------------------------- The ACS Division of Chemical Information established this Award to recognize outstanding contributions to and achievements in the theory and practice of chemical information science. The Award is named in honor of the first recipient, Herman Skolnik. By this Award, the Division of Chemical Information hopes to encourage the continuing advancement of chemical information science in areas such as: Design of new and unique computerized information systems; Preparation and dissemination of chemical information; Editorial innovations; Design of new indexing, classification, and notation systems; Chemical nomenclature; Structure-activity relationships; and Numerical data correlation and evaluation. The Award consists of a $2000 honorarium and a plaque. The recipient is expected to give an address at the time of the Award presentation. The 1998 Award Symposium will take place at the 216th American Chemical Society National Meeting in Boston on Tuesday, August 25, 1998. In recent years, the Award Symposium has been organized by the recipient. Since its establishment in 1976, the Award has been presented to the following individuals at a national ACS meeting: Herman Skolnik 1976 Eugene Garfield 1977 Fred A. Tate 1978 William J. Wiswesser 1980 Ben H. Weil 1981 Robert Fugmann 1982 Russell J. Rowlett, Jr. 1983 Montagu Hyams 1984 Dale B. Baker 1986 William Theilheimer 1987 David R. Lide, Jr. 1988 Michael F. Lynch & Stuart A. Marson 1989 Ernst Meyer 1990 W. Todd Wipke 1991 Jacques-Emile Dubois 1992 Peter Willett 1993 Alexandru T. Balaban 1994 Reiner Luckenbach & Clemens Jochum 1995 Milan Randic 1996 Johann Gasteiger 1997 Nomination letters should describe the nominee's contributions to the field of chemical information and should include supportive materials such as a biographical sketch and a list of publications and presentations. Three seconding letters are also required. The deadline for nominations for the 1998 Award is July 1, 1997. Nominations should be sent to: Charles F. Huber CINF Awards Chair Davidson Library University of California Santa Barbara, CA 93106 Phone: (805)893-2762 Fax: (805)893-8620 E-mail: huber@library.ucsb.edu From shenkin@still3.chem.columbia.edu Wed Sep 4 19:53:09 1996 Received: from mailhub.cc.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.7.5/950822.1) id TAA25230; Wed, 4 Sep 1996 19:12:05 -0400 (EDT) Received: from still3.chem.columbia.edu (still3.chem.columbia.edu [128.59.112.36]) by mailhub.cc.columbia.edu (8.7.5/8.7.3) with SMTP id TAA15799 for <@mailhub.cc.columbia.edu:CHEMISTRY@www.ccl.net>; Wed, 4 Sep 1996 19:12:06 -0400 (EDT) Received: by still3.chem.columbia.edu (950413.SGI.8.6.12/930416.SGI.AUTO) for CHEMISTRY@www.ccl.net id TAA29693; Wed, 4 Sep 1996 19:12:06 -0400 Date: Wed, 4 Sep 1996 19:12:06 -0400 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <199609042312.TAA29693@still3.chem.columbia.edu> To: CHEMISTRY@www.ccl.net Subject: Einstein form of Dirac dictum? Didn't Einstein once say, "The trouble with chemistry is that it's too hard for the chemists", or something like that? If so, can someone supply a reference? -P. ********************* (Note new snail-mail address.) ********************** * Peter S. Shenkin, Chemistry, Columbia U., 3000 Broadway, Mail Code 3153,* ** NY, NY 10027; shenkin@columbia.edu; (212)854-5143; FAX: 678-9039 *** MacroModel WWW page: http://www.cc.columbia.edu/cu/chemistry/mmod/mmod.html