From chemistry-request@server.ccl.net Wed Apr 5 07:35:35 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 HAA29643 for ; Wed, 5 Apr 2000 07:35:34 -0400 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 NAA05720 for ; Wed, 5 Apr 2000 13:35:18 +0200 (MET DST) Date: Wed, 5 Apr 2000 13:35:18 +0200 (MET DST) Message-Id: <200004051135.NAA05720@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: congresses Hi, Does anyone know if there is a website where anouncements for congresses about theoretical/computational chemistry and/or polymers available ? Thanks, S. Kwasniewski ___________________________________________________ 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 Wed Apr 5 07:44:12 2000 Received: from aragorn.ics.muni.cz (aragorn.ics.muni.cz [147.251.4.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA29705 for ; Wed, 5 Apr 2000 07:44:11 -0400 Received: from bilbo.chemi.muni.cz (bilbo.chemi.muni.cz [147.251.28.2]) by aragorn.ics.muni.cz (8.8.5/8.8.5) with ESMTP id NAA26028 for ; Wed, 5 Apr 2000 13:43:59 +0200 (MET DST) Received: (from czernek@localhost) by bilbo.chemi.muni.cz (8.8.5/8.8.5) id NAA02824; Wed, 5 Apr 2000 13:45:48 +0200 (MEST) From: Jiri Czernek Message-Id: <200004051145.NAA02824@bilbo.chemi.muni.cz> Subject: MP2 PARAMAGNETIC SHIELDING IN GAUSSIAN98 To: chemistry@ccl.net Date: Wed, 5 Apr 2000 13:45:47 +0200 (MEST) Cc: czernek@bilbo.chemi.muni.cz (Jiri Czernek) X-Mailer: ELM [version 2.4ME+ PL54 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear CCL-ers: I run Gaussian 98: SGI64-G98RevA.7 with NMR=GIAO IOP33(10=1) keywords and wanted to get the paramagnetic part of shielding tensors calculated at the MP2 level. However, only SCF GIAO Paramagnetic Magnetic shielding tensor (ppm) ^^^ ^^^ is printed in the output. Can you tell me how this data can be obtained, please. Thank you very much in advance. Cordially, Jiri Czernek From chemistry-request@server.ccl.net Tue Apr 4 15:48:17 2000 Received: from gate-sl1.mdli.com (ns2.mdli.com [208.200.221.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA25066 for ; Tue, 4 Apr 2000 15:48:17 -0400 Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id MAA22507 for ; Tue, 4 Apr 2000 12:48:16 -0700 (PDT) Received: from puffin.mdli.com(191.254.19.10) by gate-sl1.mdli.com via smap (V2.1) id xma022505; Tue, 4 Apr 00 12:48:11 -0700 Received: from shepherd.mdli.com by puffin.mdli.com (980427.SGI.8.8.8/BCH1.0) id MAA81592; Tue, 4 Apr 2000 12:48:11 -0700 (PDT) Received: by shepherd.mdli.com with Internet Mail Service (5.5.2650.21) id <2GBXZVMP>; Tue, 4 Apr 2000 12:48:11 -0700 Message-ID: <8E13FBBA26A9DA119ED400A0C9AB2CE502432855@shepherd.mdli.com> From: Bob Snyder To: "'Computational Chemistry Discussion Group'" Cc: Bob Snyder Subject: Call for Papers for Fall ACS in Washington - Use of Toxicological Information in Drug Design Date: Tue, 4 Apr 2000 12:48:10 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain CALL FOR PAPER --> Use of Toxicological Information in Drug Design You are invited to submit an abstract for a 30 minute presentation in Division of Chemical Information's (CINF) session on "Use of Toxicological Information in Drug Design" via the ACS OASys at: http://acs.confex.com/oasys.htm Toxicological information has become increasingly important during the development of new pharmaceuticals. Recent efforts have been directed towards shifting the toxicological evaluation of drug candidates earlier in the discovery process. Advancements have also been made in the area of modeling experimental toxicology information so that it may be applied to gain an understanding of the toxicological profile of novel compounds. This session will focus on: o sources of toxicological information o modeling toxicological information o use of in silico toxicological screening in high-throughput chemistry The deadline for submissions to OASys is April 17. The 220th ACS national meeting in Washington, D.C. will be held August 20-24, 2000. Information on the meeting can be found on the ACS web site at: http://www.acs.org/meetings/washington2000/. See you in Washington! Bob Snyder ------------------------------------- Robert W. Snyder, Ph.D. Director, Chemistry Marketing MDL Information Systems email: bobs@mdli.com telephone: 510-357-2222 Never stop searching. From chemistry-request@server.ccl.net Tue Apr 4 19:50:56 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA26346 for ; Tue, 4 Apr 2000 19:50:52 -0400 Received: from gate-sl1.mdli.com (ns2.mdli.com [208.200.221.3]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id TAA17763 for ; Tue, 4 Apr 2000 19:50:47 -0400 (EDT) Received: (from smap@localhost) by gate-sl1.mdli.com (8.8.8/8.8.8) id QAA27238; Tue, 4 Apr 2000 16:50:45 -0700 (PDT) Received: from puffin.mdli.com(191.254.19.10) by gate-sl1.mdli.com via smap (V2.1) id xma027236; Tue, 4 Apr 00 16:50:41 -0700 Received: from shepherd.mdli.com by puffin.mdli.com (980427.SGI.8.8.8/BCH1.0) id QAA00477; Tue, 4 Apr 2000 16:50:39 -0700 (PDT) Received: by shepherd.mdli.com with Internet Mail Service (5.5.2650.21) id <2GBXZWVM>; Tue, 4 Apr 2000 16:50:39 -0700 Message-ID: <8E13FBBA26A9DA119ED400A0C9AB2CE502F33C93@shepherd.mdli.com> From: Guenter Grethe To: CHMINF-L , Computational Chemistry List , Diversity LIst , Medicinal Chemistry List Cc: "'Guenter Grethe'" , "'Dave Winkler'" , "'Kimito Funatsu'" Subject: Last Call for Papers - Pacifichem2000 Date: Tue, 4 Apr 2000 16:50:37 -0700 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-1" The following Call for Papers has been listed on several servers, I apologize for any duplication. CALL FOR PAPERS The 2000 International Chemical Congress of Pacific Basin Societies will take place in Honolulu, Hawaii, from December 14 - 19, 2000. The congress is cosponsored by the American Chemical Society , the Chemical Society of Japan, the Canadian Society for Chemistry, the New Zealand Institute of Chemistry and the Royal Australian Chemical Institute. Chemical Societies in the countries that border the Pacific Ocean will be Official Participating Organizations. Overall, 6,000 reports on current research and development will be presented in 179 symposia and in oral and poster general sessions in 10 topical areas. If previous congresses are any indication, this year's program should be highly interesting and attendance should be very large. You are invited to submit an abstract for a paper or poster to be considered for presentation at symposium #175 "Use of Chemical Information in Organic Synthesis", co-organized by Prof. Kimito Funatsu, Toyohashi University of Technology, Japan, Dr. David Winkler, CSRIO Division of Molecular Science, Australia, and Dr. Guenter Grethe, MDL Information Systems, Inc., USA. Abstracts of approximately 150 words must be submitted electronically to the Congress Secretariat at ACS by April 14. The congress abstract form is available for electronic retrieval and submission from the Pacifichem 2000 web site at http://www.acs.org/meetings/pacific2000 Why is participation in this symposium essential for synthetic chemists and information specialists? During the last two decades various programs and databases, large comprehensive and smaller thematic ones, covering a broad range of synthetic chemistry, have been developed to assist synthetic chemists with their tasks. Additionally, these databases have the potential to serve as a rich source for extracting data into knowledge bases for reaction planning and reaction prediction programs. Speakers at the symposium including Prof. K. Funatsu (Japan), Prof. J. Gasteiger (Germany), Prof. S. Hanessian (Canada), Prof. P. Johnson (UK), Dr. E. Zass (Switzerland) and other experts in their respective fields will address issues important to the various areas of reaction information management. These include such topics as synthesis planning, reaction retrieval and prediction, reagent selection, integrated web-based information, information needs in combinatorial chemistry, database generation and management, and other related topics. Emphasis of the symposium will be on the integration of various programs and data from multiple sources to simulate the working habits of synthetic chemists in gathering necessary information, thereby generating an environment in which they will use electronic tools comfortably and efficiently - the synthetic workbench of the future. Papers describing the use of the various tools and information sources available to synthetic chemists and information specialists alike are solicited. Presentations for contributed papers will be restricted to 25 minutes, including 5 minutes for Q & A. Following is a description of some of the topics we hope to cover in the symposium: Reaction retrieval Retrieval of relevant information from existing databases to plan the synthesis of discrete compounds or libraries and to search for applicable methodologies and efficient functional group transformations is the most frequently used and therefore the most important part of any reaction information system. Presentations on available systems and associated applications to facilitate their use, the contents of available reaction databases, efficient management of large datasets, such as classification, post-search tools to manage large hitlists and other retrieval related topics are invited. Reaction prediction Reaction prediction plays an important role in synthesis, particularly in process development and combinatorial chemistry. Presentations addressing the use of available programs and the generation of knowledge bases from reaction databases to assist in the validation of reaction proposals in the planning process will be part of the symposium. Other topics for discussion are applications of methodologies to use physico-chemical parameters in predicting the outcome of reactions and the importance of functional group perception and their dependency on reaction conditions as criteria for reagent selection and automated synthesis. Synthesis planning Synthesis planning is experiencing rejuvenation, largely due to developments in combinatorial chemistry. Emphasis of programs has shifted >from planning syntheses of complex molecules to generating efficient and economic preparations of libraries of compounds, frequently involving the use of solid-phase methodology. We invite speakers to discuss progress made in this important area as well as talk about validation procedures used in the planning process and methods to select viable starting materials. Combinatorial chemistry Combinatorial synthesis continues to have an immense impact on the developments in managing chemical information. Finding the most relevant methodologies, planning a library, and selecting the most viable reagents and solid supports are some of the important tasks to be carried out by the synthetic chemist. Presentations on these topics as well as discussions about the utilization of available information for automated synthesis and effective data management are desirable. Electronic workbench The future and success of using electronic information in synthesis is heavily dependent on the smooth integration of the required tools in an electronic workbench through friendly graphical interfaces and smooth operations. To guarantee good results, the workbench must provide easy access to large amounts of data in diversified databases - online and inhouse - and in electronic versions of the primary and secondary literature. The electronic labjournal must serve both as an archiving and registration tool. We are soliciting papers describing the use of any of these tools, particularly web-based applications. If you have any questions please contact any of the organizers at the addresses shown below: Dr. Guenter Grethe MDL Information Systems, Inc. 14600 Catalina Street San Leandro, CA 94577 (+1) 510-357-2222, ext. 1430 (voice) (+1) 510-614-3616 (fax) guenter@mdli.com Prof. Kimito Funatsu Department of Knowledge-Based Information Engineering Toyohashi University of Technology Tempaku, Toyohashi 441-8580 Japan (+81) 532-44-6879 (voice) (+81) 532-47-9315 (fax) funatsu@tutkie.tut.ac.jp Dr. David A. Winkler CSIRO Molecular Science Private Bag, Clayton South MDC 3169 Australia (+61) 3-9545-2477 (voice) (+61) 3-9545-2446 (fax) dave.winkler@mo9lsci.csiro.au From chemistry-request@server.ccl.net Tue Apr 4 23:17:37 2000 Received: from btamail.net.cn ([202.106.196.131]) by server.ccl.net (8.8.7/8.8.7) with SMTP id XAA26988 for ; Tue, 4 Apr 2000 23:17:29 -0400 Received: from Q([202.106.175.248]) by btamail.net.cn(JetMail 2.3.1.0) with SMTP id /m0/jmail.rcv/2/jm2438ead8ec; Wed, 5 Apr 2000 03:17:12 -0000 Date: Wed, 05 Apr 2000 04:21:23 +0800 From: Mike Smart To: CHEMISTRY@ccl.net Subject: organic synthesis analysis application Message-Id: <38EA4EC3217.D382BIT@btamail.net.cn> MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit X-Mailer: Becky! ver 1.25.04 Hi, CCL fellows Where can I get an "organic synthesis analysis" or "organic structure analysis" application such as LHASA or DENDRAL. I don't know much about DENDRAL. Actually, I heard it most recently. Any suggestion is appreciated. Qi X. N. >From:bit@btamail.net.cn ON 2000-04-05 03:50:57 From chemistry-request@server.ccl.net Wed Apr 5 16:52:09 2000 Received: from interlock.amoco.com (texgate.amoco.com [204.149.20.10]) by server.ccl.net (8.8.7/8.8.7) with SMTP id QAA00510 for ; Wed, 5 Apr 2000 16:52:06 -0400 Received: by interlock.amoco.com id PAA18583 (InterLock SMTP Gateway 3.0 for CHEMISTRY@ccl.net); Wed, 5 Apr 2000 15:51:53 -0500 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-2); Wed, 5 Apr 2000 15:51:53 -0500 Received: by interlock.amoco.com (Protected-side Proxy Mail Agent-1); Wed, 5 Apr 2000 15:51:53 -0500 Message-Id: From: "Golab, Joseph T" To: "'ccl'" Subject: Refractive Index Date: Wed, 5 Apr 2000 15:51:01 -0500 Mime-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2448.0) Content-Type: text/plain Is it possible to calculate the refractive index of a material using computational chemistry techniques either directly or indirectly? :Joe golabjt@bp.com +1 630 961-7878 (SOCON 231-7878) From chemistry-request@server.ccl.net Wed Apr 5 18:31:38 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 SAA01047 for ; Wed, 5 Apr 2000 18:31:35 -0400 Received: from localhost (amolive@localhost) by dedalus.lcc.ufmg.br (8.9.3/8.9.3) with SMTP id TAA28017; Wed, 5 Apr 2000 19:30:31 -0300 Date: Wed, 5 Apr 2000 19:30:31 -0300 (BSC) From: andre mauricio de oliveira To: "Golab, Joseph T" cc: "'ccl'" Subject: Re: CCL:Refractive Index In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Joe, Package ACD calculates (Chem Sketch) refraction indexes. On Wed, 5 Apr 2000, Golab, Joseph T wrote: > Is it possible to calculate the refractive index of a material using > computational chemistry techniques either directly or indirectly? > > > :Joe > golabjt@bp.com > +1 630 961-7878 (SOCON 231-7878) > > -= 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 > > > > > > Andre Mauricio de Oliveira VOICE +55-031-374-1325 +55-031-499-5765 FAX +55-031-499-5700 Laboratorio de QSAR e Modelagem Molecular Nucleo de Estudos em Quimica Medicinal (NEQUIM) NEQUIM's Homepage: http://www.qui.ufmg.br/~nequim Departamento de Quimica ICEx Federal University of Minas Gerais Av Antonio Carlos 6627 Pampulha ZIP CODE 31270-901 Belo Horizonte MG Brazil From chemistry-request@server.ccl.net Wed Apr 5 21:10:25 2000 Received: from leonis.nus.edu.sg (leonis.nus.edu.sg [137.132.1.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA01775 for ; Wed, 5 Apr 2000 21:10:23 -0400 Received: from bic.nus.edu.sg (arrakis.bic.nus.edu.sg [137.132.45.220]) by leonis.nus.edu.sg (8.9.3/8.9.3) with ESMTP id JAA00182 for ; Thu, 6 Apr 2000 09:10:18 +0800 (SST) Sender: linkui@leonis.nus.edu.sg Message-ID: <38EBE5F0.102C18A6@bic.nus.edu.sg> Date: Thu, 06 Apr 2000 09:18:40 +0800 From: Lin Kui Organization: BIC, NUS X-Mailer: Mozilla 4.51 [en] (X11; I; SunOS 5.7 sun4u) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: some questions about AutoDock3.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit hello, all, I just learnt how to use AutoDock3.0, however I have 3 questions: 1) why there is almost "segment fault" when I run SA method, but never caused the same problem for GA algorithm? 2) what is the reasonably 'best' docked run: the rank 1 one in the cluster analysis? 3) how can I choose the 'best' run from many docking jobs (each jbo has many runs)? Thanks a lot. -- Kui Lin Structural Biology and Bioinformatics Institute of Molecular and Cell Biology 30 Medical Drive, Singapore 117609 e-mail: linkui@bic.nus.edu.sg phone: (+65) 874-3367