From owner-chemistry@ccl.net Sat Jul 1 00:08:39 1995 Received: from garam.kreonet.re.kr for moon@kistmail.kist.re.kr by www.ccl.net (8.6.10/930601.1506) id AAA10985; Sat, 1 Jul 1995 00:00:04 -0400 Received: from kistmail.kist.re.kr (kistmail.kist.re.kr [161.122.12.3]) by garam.kreonet.re.kr (8.6.9H1/8.6.9) with SMTP id NAA23434 for ; Sat, 1 Jul 1995 13:02:51 +0900 Received: by kistmail.kist.re.kr (5.65/KISTMAIL-0.1) id AA24638; Sat, 1 Jul 95 12:57:17 +0900 Date: Sat, 1 Jul 95 12:57:17 +0900 From: moon@kistmail.kist.re.kr (Moon Tae Sung) Message-Id: <9507010357.AA24638@kistmail.kist.re.kr> To: chemistry@ccl.net Subject: Ab initio ? Dear Netter I want to know the reference paper about ab initio (theory and method). I am doing molecular dynamics, and I want to develope potential parameter in special cases.  Wait for reply. Tae-Sung Moon moon@kistmail.kist.re.kr From owner-chemistry@ccl.net Sat Jul 1 07:08:29 1995 Received: from juliet.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.10/930601.1506) id HAA15302; Sat, 1 Jul 1995 07:08:02 -0400 Received: from cscmgb.cc.ic.ac.uk (actually host sg1.cc.ic.ac.uk) by juliet.ic.ac.uk with SMTP (PP); Sat, 1 Jul 1995 12:07:32 +0100 Received: from anxa04 by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA17006; Sat, 1 Jul 95 12:07:51 +0100 X-Sender: rzepa@sg1.cc.ic.ac.uk Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sat, 1 Jul 1995 12:11:35 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa, Henry) Subject: Re: CCL:Seeking chemical lit on Web >Folks, > > Has anybody found a chemical literature search engine on the Web (or >the Net)? Something that can search by author/subject/citation, etc? Or is >this still the domain of Departmental Libraries...? > >Thanks in advance! > >Joe Not sure what you mean by this. Are you seeking an alternative to Chemical Abstracts or ISI? Are you expecting the service to cost or to be free? There are two global keyword searchers, namely Lycos and Infoseek, although they do not structure by author etc, since the header specifications in HTML do not carry such fields. I guess only so called Z39.50 specifications have such these fields, and I am not sure if any Z39.50 implementations for specifically chemical literature exist. Anyway, do CAS and ISI not offer what you want? Dr Henry Rzepa, Dept. Chemistry, Imperial College, London, SW7 2AY. Tel: +44 171 594 5774. Fax: +44 171 594 5804. E-mail: rzepa@ic.ac.uk URL: http://www.ch.ic.ac.uk/rzepa.html Sent using Eudora 2.1.2 From owner-chemistry@ccl.net Sat Jul 1 08:23:31 1995 Received: from maila.surrey.ac.uk for ch11mh@surrey.ac.uk by www.ccl.net (8.6.10/930601.1506) id IAA15527; Sat, 1 Jul 1995 08:10:42 -0400 Received: from central.surrey.ac.uk by maila.surrey.ac.uk with SMTP (PP); Sat, 1 Jul 1995 13:10:17 +0100 Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA03316; Sat, 1 Jul 1995 13:10:13 +0100 Date: Sat, 1 Jul 1995 13:10:12 +0100 (BST) From: Mr Martin J Hargreaves To: h.rzepa@ic.ac.uk Cc: CHEMISTRY@ccl.net Subject: Re: CCL:Seeking chemical lit on Web In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Sat, 1 Jul 1995 h.rzepa@ic.ac.uk wrote: > >Folks, > > > > Has anybody found a chemical literature search engine on the Web (or > >the Net)? Something that can search by author/subject/citation, etc? Or is > >this still the domain of Departmental Libraries...? I have a pointer to some bibliographic databases at http://www.chem.surrey.ac.uk/~ch11mh/databases.html This includes Medline, LITDB (in Japan) and a link to a gopher in Russia which has been down for a while but had chemical abstracts and patents from 1981 to 1991. It worked earlier in the year and was extremely useful for my final year project. It was however very slow. Good Luck, Regards, Martin. ---------------------------------------------------------------- | Martin Hargreaves, ch11mh@surrey.ac.uk| | Undergraduate Computational Chemist | | WWW Server Admin http://www.chem.surrey.ac.uk/~ch11mh/ | ---------------------------------------------------------------- From owner-chemistry@ccl.net Sat Jul 1 12:08:35 1995 Received: from wugate.wustl.edu for states@rucola.wustl.edu by www.ccl.net (8.6.10/930601.1506) id MAA16766; Sat, 1 Jul 1995 12:00:44 -0400 Received: from rucola (rucola.wustl.edu [128.252.122.177]) by wugate.wustl.edu (8.6.12/8.6.11) with ESMTP id LAA27871; Sat, 1 Jul 1995 11:00:43 -0500 Received: by rucola (950215.SGI.8.6.10/930416.SGI) id LAA12947; Sat, 1 Jul 1995 11:00:42 -0500 From: states@rucola.WUStL.EDU (David J. States) Message-Id: <9507011100.ZM12945@rucola.wustl.edu> Date: Sat, 1 Jul 1995 11:00:41 -0500 In-Reply-To: "Joe Leonard" "CCL:Seeking chemical lit on Web" (Jun 30, 3:49pm) References: <9506301549.ZM3758@toyota.wavefun.com> X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: jle@wavefun.com, chemistry@ccl.net Subject: Re: CCL:Seeking chemical lit on Web Content-Type: text/plain; charset=us-ascii Mime-Version: 1.0 On Jun 30, 3:49pm, Joe Leonard wrote: > Subject: CCL:Seeking chemical lit on Web > Folks, > > Has anybody found a chemical literature search engine on the Web (or > the Net)? Something that can search by author/subject/citation, etc? Or is > this still the domain of Departmental Libraries...? > > Thanks in advance! > > Joe I don't know of any such beast, but this is a great idea. With all the departmental and personal archives on the net, it would sure be nice if there were some standard ways to communicate a structured query to make things like Lycos and WebCrawler more intelligent. What is the Los Alamos Internet archive doing for search and access tools? David -- David J. States Institute for Biomedical Computing / Washington University in St. Louis From owner-chemistry@ccl.net Sat Jul 1 14:38:35 1995 Received: from juliet.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.10/930601.1506) id OAA17796; Sat, 1 Jul 1995 14:37:58 -0400 Received: from cscmgb.cc.ic.ac.uk (actually host sg1.cc.ic.ac.uk) by juliet.ic.ac.uk with SMTP (PP); Sat, 1 Jul 1995 19:32:58 +0100 Received: from anxa07 by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA22211; Sat, 1 Jul 95 19:33:16 +0100 X-Sender: rzepa@sg1.cc.ic.ac.uk Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Sat, 1 Jul 1995 19:37:00 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa, Henry) Subject: Re: CCL:Seeking chemical lit on Web Cc: Murray-Rust Dr P >> Has anybody found a chemical literature search engine on the Web (or >> the Net)? Something that can search by author/subject/citation, etc? Or is >> this still the domain of Departmental Libraries...? >I don't know of any such beast, but this is a great idea. With all the >departmental and personal archives on the net, it would sure be nice >if there were some standard ways to communicate a structured query >to make things like Lycos and WebCrawler more intelligent. A program called Harvest; http://harvest.cs.colorado.edu/brokers/www-home-pages/query.html holds much promise in this regard. In principle, if a global chemically oriented Harvester were to start up, then all chemical sites could make themselves known to it. Harvest works on the principle that remote sites put up a configuration file that informs the Harvest robot that new material exists, or indeed has disappeared from any particular site. However, it does not solve the problem of tagging chemically useful information within the documents. To do this, we need to impart far more chemical "structure" to the basic documents than we do now. Peter Murray-Rust will be presenting a paper at the ACS "Chemical Infobahn" symposium on August 21 on one model for how this might be achieved. Also, the hyperglossary pioneered in the Principles of Protein Science course; http://www.cryst.bbk.ac.uk/PPS/index.html shows how such structuring can be accomplished within specified boundary conditions. This principle is extended in http://www.ch.ic.ac.uk/ectoc/glossary/ and http://www.ch.ic.ac.uk/ectoc/papers/leach/ to other models of chemical information, including SMILES strings etc. The development of such chemical structures may indeed be one of the most important challenges facing chemical users of the Web over the next few years. Dr Henry Rzepa, Dept. Chemistry, Imperial College, London, SW7 2AY. Tel: +44 171 594 5774. Fax: +44 171 594 5804. E-mail: rzepa@ic.ac.uk URL: http://www.ch.ic.ac.uk/rzepa.html Sent using Eudora 2.1.2 From owner-chemistry@ccl.net Sat Jul 1 22:23:41 1995 Received: from ailab.ia.ac.cn for zhy@ailab.ia.ac.cn by www.ccl.net (8.6.10/930601.1506) id WAA20574; Sat, 1 Jul 1995 22:20:13 -0400 Received: by ailab.ia.ac.cn id AA00520 (5.67b/IDA-1.5 for chemistry@ccl.net); Sun, 2 Jul 1995 11:21:37 +0900 Date: Sun, 2 Jul 1995 11:21:37 +0900 From: Zhang HongYu Message-Id: <199507020221.AA00520@ailab.ia.ac.cn> To: chemistry@ccl.net Subject: Grid represent of force field Dear collegues, Is there any code available which represents the force field (such as ECEPP,CHARMm) or molecular volume of a protein by a grid? Happy weekend ! Henry ---------------------------------------------------------------------- Henry Hongyu Zhang, Ph.D. student | email: zhy@ailab.ia.ac.cn Molecular Design Laboratory | zhy@pchsgi25.ipc.pku.edu.cn Institute of Physical Chemistry | Tel: 861-2501490 Peking University | Fax: 861-2501725 Peking 100871 , China | ----------- Too stiff, easily broken Too soft, easily crashed ------------ Old Chinese Saying