From jorge@wanderer.physics.uiuc.edu Thu Jan 26 00:39:42 1995 Received: from wanderer.physics.uiuc.edu for jorge@wanderer.physics.uiuc.edu by www.ccl.net (8.6.9/930601.1506) id AAA24655; Thu, 26 Jan 1995 00:14:48 -0500 Received: by wanderer.physics.uiuc.edu (AIX 3.2/UCB 5.64/4.03) id AA09101; Wed, 25 Jan 1995 23:12:04 -0600 Date: Wed, 25 Jan 1995 23:12:04 -0600 From: jorge@wanderer.physics.uiuc.edu (Jorge H. Rodriguez) Message-Id: <9501260512.AA09101@wanderer.physics.uiuc.edu> To: CHEMISTRY@ccl.net Subject: Need Program Hello, I need to draw a few simple s, p, d, etc orbitals. Is there any program I could use to make drawings in a unix machine (to be inserted in a LaTex document)?? In any anonymous server?? I'll appreciate your answers. Jorge From longshot@chem.duke.edu Thu Jan 26 00:47:39 1995 Received: from duke.cs.duke.edu for longshot@chem.duke.edu by www.ccl.net (8.6.9/930601.1506) id AAA24694; Thu, 26 Jan 1995 00:19:43 -0500 Received: from london.chem.duke.edu by duke.cs.duke.edu (5.65/3.10G/4.1.3) id AA06381; Thu, 26 Jan 95 00:19:42 -0500 Received: from canada.chem.duke.edu by london.chem.duke.edu (5.64/1.19LP/4.1.1) id AA07628; Thu, 26 Jan 95 00:19:41 -0500 Received: by canada.chem.duke.edu (5.64/2.12L/4.1) id AA20916; Thu, 26 Jan 95 00:19:39 -0500 Date: Thu, 26 Jan 95 00:19:39 -0500 From: longshot@chem.duke.edu (Brad Isbister) Message-Id: <9501260519.AA20916@canada.chem.duke.edu> To: chemistry@ccl.net Subject: Re: CCL:receptor-ligand structure Harry Johnson(hjc@wavefun.com) wrote: >I am looking for some simple examples of receptor-ligand structures. >I would prefer PDB, macromodel, sybyl mol and mol2, or, of course, >Spartan input files. If you are looking for crystal structures of bound species, try searching the Brookhaven Protein DataBank using keywords like "WITH, COMPLEX, BOUND". You should find several entries that way. -Brad Isbister ---------------------------------------------------------------------------- Brad Isbister Duke University longshot@chem.duke.edu Department of Chemistry Computational/Biophysical chemistry E.J. Toone group DukeChem Home Page http://eyring.chem.duke.edu/ From longshot@chem.duke.edu Thu Jan 26 01:39:45 1995 Received: from duke.cs.duke.edu for longshot@chem.duke.edu by www.ccl.net (8.6.9/930601.1506) id BAA25396; Thu, 26 Jan 1995 01:10:44 -0500 Received: from london.chem.duke.edu by duke.cs.duke.edu (5.65/3.10G/4.1.3) id AA08641; Thu, 26 Jan 95 01:10:43 -0500 Received: from canada.chem.duke.edu by london.chem.duke.edu (5.64/1.19LP/4.1.1) id AA07979; Thu, 26 Jan 95 01:10:41 -0500 Received: by canada.chem.duke.edu (5.64/2.12L/4.1) id AA20924; Thu, 26 Jan 95 01:10:40 -0500 Date: Thu, 26 Jan 95 01:10:40 -0500 From: longshot@chem.duke.edu (Brad Isbister) Message-Id: <9501260610.AA20924@canada.chem.duke.edu> To: chemistry@ccl.net Subject: Chemistry Departmental Home Pages Netters, I have found several haphazard collections of Chemistry Department Home Pages on the net, but each is only a partial list. I'd like to create an index of all available chemistry department WWW Home pages. Since I'm not so hot at writing a forms interface in HTML, I'll be collecting entries via e-mail. I will have an alphabetical list of chemistry departments at my home page. If you have some links I haven't got, please mail them to me. Graduate departments are putting more and more effort into electronic recruiting. I think that a central storehouse of departmental brochures would be in everyone's interest. If anyone has follow-up comments about the role of Department Home Pages in graduate recruiting and professional interaction, keep them off of the CCL and we'll continue this via e-mail. -Brad Isbister ---------------------------------------------------------------------------- Brad Isbister Duke University longshot@chem.duke.edu Department of Chemistry Computational/Biophysical chemistry E.J. Toone group DukeChem Home Page http://eyring.chem.duke.edu/ From longshot@chem.duke.edu Thu Jan 26 02:39:47 1995 Received: from duke.cs.duke.edu for longshot@chem.duke.edu by www.ccl.net (8.6.9/930601.1506) id BAA25704; Thu, 26 Jan 1995 01:53:03 -0500 Received: from london.chem.duke.edu by duke.cs.duke.edu (5.65/3.10G/4.1.3) id AA10659; Thu, 26 Jan 95 01:53:03 -0500 Received: from canada.chem.duke.edu by london.chem.duke.edu (5.64/1.19LP/4.1.1) id AA08144; Thu, 26 Jan 95 01:53:02 -0500 Received: by canada.chem.duke.edu (5.64/2.12L/4.1) id AA21260; Thu, 26 Jan 95 01:53:00 -0500 Date: Thu, 26 Jan 95 01:53:00 -0500 From: longshot@chem.duke.edu (Brad Isbister) Message-Id: <9501260653.AA21260@canada.chem.duke.edu> To: chemistry@ccl.net Subject: Address for Chem Home Pages Sorry netters, I forgot to include the address of my list of chemistry department pages. Head to my home page at http://www.chem.duke.edu/~longshot Thanks! -Brad ---------------------------------------------------------------------------- Brad Isbister Duke University longshot@chem.duke.edu Department of Chemistry Computational/Biophysical chemistry E.J. Toone group DukeChem Home Page http://eyring.chem.duke.edu/ From h.rzepa@ic.ac.uk Thu Jan 26 04:39:46 1995 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.9/930601.1506) id EAA26691; Thu, 26 Jan 1995 04:00:29 -0500 Received: from cscmgb.cc.ic.ac.uk (actually sg1.cc.ic.ac.uk) by romeo.ic.ac.uk with SMTP (PP); Thu, 26 Jan 1995 08:59:54 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA05619; Thu, 26 Jan 95 08:59:48 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 26 Jan 1995 08:59:54 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: Chemistry Departmental Home Pages: I vote for UCLA as a standard. >Netters, > >I have found several haphazard collections of Chemistry Department Home Pages >on the net, but each is only a partial list. I'd like to create an index of >all available chemistry department WWW Home pages. Since I'm not so hot at >writing a forms interface in HTML, I'll be collecting entries via e-mail. I beg to differ. I would like to propose that the UCLA collection, which is well over a year old now, and very comprehensive, be regarded as the de facto standard, which we all adopt. I, along with many others, send new entries to this collection in preference to all others. Shall we have a vote? Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.1, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804. World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html From h.rzepa@ic.ac.uk Thu Jan 26 06:39:49 1995 Received: from romeo.ic.ac.uk for h.rzepa@ic.ac.uk by www.ccl.net (8.6.9/930601.1506) id FAA27272; Thu, 26 Jan 1995 05:44:06 -0500 Received: from cscmgb.cc.ic.ac.uk (actually sg1.cc.ic.ac.uk) by romeo.ic.ac.uk with SMTP (PP); Thu, 26 Jan 1995 10:16:29 +0000 Received: from macb.ch by cscmgb.cc.ic.ac.uk (931110.SGI/4.0) id AA09555; Thu, 26 Jan 95 10:16:19 GMT X-Sender: rzepa@155.198.63.8 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 26 Jan 1995 10:16:25 +0000 To: CHEMISTRY@ccl.net From: h.rzepa@ic.ac.uk (Rzepa,Henry) Subject: vote for UCLA Chemistry home page For those of you who do not know, it is http://www.chem.ucla.edu/chempointers.html Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; rzepa@ic.ac.uk via Eudora 2.1.1, Tel (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804. World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html From mullier@jh01sg.demon.co.uk Thu Jan 26 08:39:56 1995 Received: from gate.demon.co.uk for mullier@jh01sg.demon.co.uk by www.ccl.net (8.6.9/930601.1506) id IAA28903; Thu, 26 Jan 1995 08:33:22 -0500 Received: from post.demon.co.uk by gate.demon.co.uk id aa27685; 26 Jan 95 13:29 GMT Received: from jh01sg.demon.co.uk by post.demon.co.uk id aa02868; 26 Jan 95 13:27 GMT Received: by JH01SG (931110.SGI/zeneca.jf.gwm.3Nov94) for @gate.demon.co.uk:CHEMISTRY@ccl.net id AA18008; Thu, 26 Jan 95 13:24:53 GMT From: "Graham W. Mullier" Message-Id: <9501261324.AA18008@JH01SG> Subject: Re: CCL:Chemistry Departmental Home Pages: I vote for UCLA as a standard. To: "Rzepa, Henry" Date: Thu, 26 Jan 1995 13:24:52 +0000 (GMT) Cc: "Graham W. Mullier" , CHEMISTRY@ccl.net In-Reply-To: from "Rzepa,Henry" at Jan 26, 95 08:59:54 am X-Mailer: ELM [version 2.4 PL21] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 614 > Dr Henry Rzepa wrote: > > I beg to differ. I would like to propose that the UCLA collection, which is > well over a year old now, and very comprehensive, be regarded as the > de facto standard, which we all adopt. I, along with many others, send > new entries to this collection in preference to all others. > > Shall we have a vote? Well, Henry, assuming you mean http://www.chem.ucla.edu/chempointers.html then I agree, I'd vote for UCLA rather than setting up (yet) another page of pointers. Graham Mullier, Computational Chemistry Group, Zeneca Agrochemicals, Bracknell, UK (mullier@jh01sg.demon.co.uk). From dok730@cvx12.inet.dkfz-heidelberg.de Thu Jan 26 09:39:57 1995 Received: from ns.DKFZ-Heidelberg.de for dok730@cvx12.inet.dkfz-heidelberg.de by www.ccl.net (8.6.9/930601.1506) id IAA28952; Thu, 26 Jan 1995 08:38:20 -0500 Received: from cvx12.inet.dkfz-heidelberg.de (cvx12.inet.dkfz-heidelberg.de [192.55.188.1]) by ns.DKFZ-Heidelberg.de (8.6.9/DKFZ-8.6.9) with ESMTP id OAA15873; Thu, 26 Jan 1995 14:17:56 +0100 Received: (from dok730@localhost) by cvx12.inet.dkfz-heidelberg.de (8.6.9/8.6.6) id OAA27144; Thu, 26 Jan 1995 14:17:42 +0100 From: Karl Jalkanen Message-Id: <199501261317.OAA27144@cvx12.inet.dkfz-heidelberg.de> Subject: Re: CCL:Availability of CADPAC To: stuart@wucmd.wustl.edu Date: Thu, 26 Jan 1995 14:17:40 +0100 (MET) Cc: chemistry@ccl.net, gerard@scripps.edu, dok730@cvx12.inet.dkfz-heidelberg.de (Karl Jalkanen) In-Reply-To: from "Stuart Green" at Jan 25, 95 06:43:25 pm X-Mailer: ELM [version 2.4 PL21] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 266 > Could someone please mail me with information regarding the Cambridge > Analytical Derivatives Packages (CADPAC). CADPAC info: There is an awesome homepage explaining it. The URL is http://www.ch.cam.ac.uk/CUCL/theo/theo.html > Many thanks, > Stuart Karl Jalkanen From rs0thp@rohmhaas.com Thu Jan 26 09:42:35 1995 Received: from monte.br.rohmhaas.com for rs0thp@rohmhaas.com by www.ccl.net (8.6.9/930601.1506) id JAA29700; Thu, 26 Jan 1995 09:08:59 -0500 Received: by monte.br.rohmhaas.com (AIX 3.2/UCB 5.64/4.03) id AA30063; Thu, 26 Jan 1995 09:08:28 -0500 From: rs0thp@rohmhaas.com (Dr. Tom Pierce) Message-Id: <9501261408.AA30063@monte.br.rohmhaas.com> Subject: Re: CCL:Chemistry Departmental Home Pages To: longshot@chem.duke.edu (Brad Isbister) Date: Thu, 26 Jan 1995 09:08:28 -0500 (EST) Cc: chemistry@ccl.net In-Reply-To: <9501260610.AA20924@canada.chem.duke.edu> from "Brad Isbister" at Jan 26, 95 01:10:40 am X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 1232 Previously, Brad Isbister wrote: > I have found several haphazard collections of Chemistry Department Home Pages > on the net, but each is only a partial list. I'd like to create an index of > all available chemistry department WWW Home pages. Since I'm not so hot at > writing a forms interface in HTML, I'll be collecting entries via e-mail. > > I will have an alphabetical list of chemistry departments at my home page. If > you have some links I haven't got, please mail them to me. > DukeChem Home Page http://eyring.chem.duke.edu/ > Dear Brad, I too keep a list of chemistry Home Pages, but for my organization's internal use. It has been self-inflicted form of competition with the UCLA chemistry page. And usually Max Kopelevich at UCLA wins by finding them first. (My occasional finds I email him for updates) Hence I agree with Henry Rzepa, http://www.chem.ucla.edu/chempointers.html is the best starting point I routinely use. Stylistically, it may be possible to have a set of home pages catagorized differently, perhaps by topic or research area. -- Sincerely, Thomas Pierce - THPierce@RohmHaas.Com - Computational Chemist "These opinions are those of the writer and not the Rohm and Haas Company." From steve@carbo.chem.binghamton.edu Thu Jan 26 10:39:49 1995 Received: from carbo.chem.binghamton.edu for steve@carbo.chem.binghamton.edu by www.ccl.net (8.6.9/930601.1506) id KAA00823; Thu, 26 Jan 1995 10:07:02 -0500 Received: by carbo.chem.binghamton.edu (931110.SGI/931108.SGI.ANONFTP) for CHEMISTRY@ccl.net id AA23931; Thu, 26 Jan 95 10:05:12 -0500 Date: Thu, 26 Jan 1995 09:59:48 -0500 (EST) From: Steven Schafer Subject: Re: CCL:Chemistry Departmental Home Pages: I vote for UCLA as a standard. To: h.rzepa@ic.ac.uk Cc: CHEMISTRY@ccl.net In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Steven Schafer On Thu, 26 Jan 1995 h.rzepa@ic.ac.uk wrote: > >Netters, > > > >I have found several haphazard collections of Chemistry Department Home Pages > >on the net, but each is only a partial list. I'd like to create an index of > >all available chemistry department WWW Home pages. Since I'm not so hot at > >writing a forms interface in HTML, I'll be collecting entries via e-mail. > > I beg to differ. I would like to propose that the UCLA collection, which is > well over a year old now, and very comprehensive, be regarded as the > de facto standard, which we all adopt. I, along with many others, send > new entries to this collection in preference to all others. > > Shall we have a vote? > > Dr Henry Rzepa, Department of Chemistry, Imperial College, LONDON SW7 2AY; > rzepa@ic.ac.uk via Eudora 2.1.1, Tel (44) 171 594 5774 or 594 5809. > Fax: (44) 171 594 5804. World-Wide-Web URL: > http://www.ch.ic.ac.uk/rzepa.html > I myself disagree with UCLA. I have been trying to get our site on that list for almost a month now. I have sent a number of e-mail messages to no avail, and I continually see the list being updated. I seriosly think UCLA needs some competition on the list of WWW sites by subject. Our site is on a number of other sites, is this then bias, who knows but it is very agrivating. I will be adding a list to our site, at least so that our faculty can have an updated list. Steven Schafer S.U.N.Y. Binghamton Chemistry Department Binghamton, NY USA http://chemiris.chem.binghamton.edu:8080 From mbdtsnm@hpf.ch.man.ac.uk Thu Jan 26 11:39:54 1995 Received: from nessie.mcc.ac.uk for mbdtsnm@hpf.ch.man.ac.uk by www.ccl.net (8.6.9/930601.1506) id LAA02093; Thu, 26 Jan 1995 11:00:17 -0500 Received: from hpf.ch.man.ac.uk (actually mchhpf.ch.man.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Thu, 26 Jan 1995 15:59:52 +0000 From: Nathaniel (noj) Malcolm Message-Id: <13154.9501261559@hpf.ch.man.ac.uk> Subject: Solvation data To: chemistry@ccl.net Date: Thu, 26 Jan 95 15:59:40 GMT Mailer: Elm [revision: 70.85] I am looking for data on the free-energies of solvation of solutes in non-aqueous solvents (methanol,acetone,DMSO etc.) I would really like some references for this sort of thing for neutral molecules, as most of the data i have found so far only concerns ions, but any further ion data would also be welcome. thanks NOJ Malcolm e-mail: Noj.Malcolm@man.ac.uk From young@slater.cem.msu.edu Thu Jan 26 11:47:19 1995 Received: from slater.cem.msu.edu for young@slater.cem.msu.edu by www.ccl.net (8.6.9/930601.1506) id LAA03217; Thu, 26 Jan 1995 11:36:53 -0500 Received: by slater.cem.msu.edu (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA09705; Thu, 26 Jan 95 11:38:27 -0500 Date: Thu, 26 Jan 95 11:38:27 -0500 From: young@slater.cem.msu.edu (Dave Young) Message-Id: <9501261638.AA09705@slater.cem.msu.edu> To: chemistry@ccl.net Subject: Why vote Hello, There has been some discussion over who should maintain the official chemistry web pointer page. I think that we should be in the business of distributing useful information, not creating monopolies. If anyone wants to put together useful collections of information, I will applaud them both, not endorse one. I feel that this whole conversation is clearly just silly. Dave Young young@slater.cem.msu.edu youngdc@msucem -------------------------------------------------------------------------- It can be easily shown that certain methods are not applicable to solving the many particle Schrodinger equation. However, it has not been shown that it is impossible to find an analytic solution. The only question remaining is "Who will have the honor?" -------------------------------------------------------------------------- From gregory@wucmd.wustl.edu Thu Jan 26 12:51:16 1995 Received: from wugate.wustl.edu for gregory@wucmd.wustl.edu by www.ccl.net (8.6.9/930601.1506) id MAA06606; Thu, 26 Jan 1995 12:51:16 -0500 Received: by wugate.wustl.edu (5.67b/WUSTL-0.3) with SMTP id AA27608; Thu, 26 Jan 1995 11:51:13 -0600 Received: by wucmd (931110.SGI/911001.SGI) for @wugate.wustl.edu:chemistry@ccl.net id AA02199; Thu, 26 Jan 95 09:45:14 -0600 Date: Thu, 26 Jan 1995 09:44:08 -0600 (CST) From: Gregory Nikiforovich Subject: Re: CCL:Why vote To: Dave Young Cc: chemistry@ccl.net In-Reply-To: <9501261638.AA09705@slater.cem.msu.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Thu, 26 Jan 1995, Dave Young wrote: > There has been some discussion over who should maintain > the official chemistry web pointer page. > > I feel that this whole conversation is clearly just silly. Me too. ############################################################################## Gregory V. Nikiforovich Phone (314) 935-4677 Research Professor Fax (314) 935-4979 Center for Molecular Design E-mail address: Washington University gregory@wucmd.wustl.edu Lopata Hall, Box 1099 St.Louis, MO 63130 ############################################################################## From smb@smb.chem.niu.edu Thu Jan 26 13:40:47 1995 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.9/930601.1506) id MAA06430; Thu, 26 Jan 1995 12:43:14 -0500 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA15446 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net>); Thu, 26 Jan 1995 11:42:46 -0600 Received: from smb.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@ccl.net) id AA14583; Thu, 26 Jan 95 11:11:36 -0600 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@ccl.net) id AA18171; Thu, 26 Jan 95 11:11:35 -0600 Date: Thu, 26 Jan 95 11:11:35 -0600 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9501261711.AA18171@smb.chem.niu.edu> To: CHEMISTRY@ccl.net Subject: Re: CCL:Chemistry Departmental Home Pages I agree with Henry Rzepa and Tom Pierce that the UCLA is certainly the "best" list right now. It is certainly the most comprehensive and up to date. Like many others I too keep a list of WWW sites that I personally think have interesting information/resources. My list includes some annotation, unlike the UCLA list. (FYI the URL is: http://hackberry.chem.niu.edu:70/0/cheminf.html One of my major complaints with most Chemistry WWW sites is that they contain almost nothing of value - the typical site has a welcome note, a list of facultyperhaps information of the grad program, and then a pointer to other chemistry WWW sites - sort of forming the infinite loop of self-reference! Another list of WWW sites is not what we need. What we need is creative people to develop new internet resources making use of the web. Also, by the way, I advertised my www site as a central organizing site for graduate program directories. As one can see in my directory, only NIU (my university) and Southern Illinois University have taken me up on this offer! I hope this doesn't start a flame war, but web designers really need to start to think about what the hell they are trying to provide on the net. Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 From mn1@helix.nih.gov Thu Jan 26 14:39:58 1995 Received: from helix.nih.gov for mn1@helix.nih.gov by www.ccl.net (8.6.9/930601.1506) id OAA08314; Thu, 26 Jan 1995 14:20:50 -0500 Received: by helix.nih.gov (940715.SGI.52/1.35(m-sg-1.0)) id AA13073; Thu, 26 Jan 95 14:20:50 -0500 Date: Thu, 26 Jan 95 14:20:50 -0500 From: mn1@helix.nih.gov (M. Nicklaus) Message-Id: <9501261920.AA13073@helix.nih.gov> To: CHEMISTRY@ccl.net Subject: Receptor-ligand complexes Harry C. Johnson (hjc@wavefun.com) wrote: >I am looking for some simple examples of receptor-ligand structures. >I would prefer PDB, macromodel, sybyl mol and mol2, or, of course, >Spartan input files. For a systematic comparison of the conformations of small molecule ligands in the crystal (of the pure compound), in a protein binding site, and in the global energy minimum, we did an extensive survey of all receptor-ligand complexes in the PDB. I am appending the results of that search to this message. If you want to search (a newer version of) the PDB, you may want to search for the string 'HET ' at the beginning of the line (do add the blanks in the search strings, otherwise you'll find a lot of other stuff). This string denotes lines in the header section of the PDB files that list "hetero-residues" occurring in the structure. You'll find a lot of "false positives", such as single atoms or ions; but in our experience you are less likely to miss valid receptor- ligand complexes than if you searched the PDB file headers for terms such as 'COMPLEX', 'LIGAND', 'BOUND' etc. The following table lists only those ligands for which we found the corresponding entry in the Cambridge Structural Database (CSD). If this condition is not applied, you'll find many more complexes in the PDB. In the somewhat older version we searched, we found ca. 200 (small molecule) compound names as the set of potentially interesting ligands. I hope this may help you. Compound PDB File Protein ------------------------------------------------------------------ ADP 1pfk Phosphofructokinase 4pfk Phosphofructokinase ATP 4at1 Aspartate carbamoyltransferase 7at1 Aspartate carbamoyltransferase Biotin 1stp Streptavidin Chloramphenicol 1cla Chloramphenicol acetyltransferase 3cla Chloramphenicol acetyltransferase 4cla Chloramphenicol acetyltransferase Citric acid 1cts Citrate synthase 3cts Citrate synthase 5ldh Lactate dehydrogenase 8ldh Lactate dehydrogenase Dimethylformamide 6est Elastase 7est Elastase Fructose-6-phosphate 1fbp Fructose-1,6-biphosphatase 4pfk Phosphofructokinase 5fbp Fructose-1,6-biphosphatase FK506 1fkf FK506 binding protein alpha-D-galactose 8abp L-Arabinose-binding protein 9abp L-Arabinose-binding protein beta-D-galactose 8abp L-Arabinose-binding protein 9abp L-Arabinose-binding protein beta-D-glucose 3gbp Galactose-binding protein p-Hydroxybenzoic acid 2phh p-Hydroxybenzoate hydroxylase Isocitric acid 5icd Isocitrate dehydrogenase D-Malic acid 4csc Citrate synthase L-malic acid 1csc Citrate synthase 3csc Citrate synthase Malonic acid 2at1 Aspartate carbamoyltransferase 7at1 Aspartate carbamoyltransferase Maltose 1mbp D-Maltodextrin-binding protein Methotrexate 3dfr Dihydrofolate reductase 4dfr Dihydrofolate reductase Oxamic acid 1ldm Lactate dehydrogenase 2-Phospho-D-glyceric acid 7enl Enolase 3-Phosphoglyceric acid 3pgk Phosphoglycerate kinase PALA 8atc Aspartate carbamoyltransferase Pyridoxamine-5'-phosphate 2aat Aspartate aminotransferase Pyruvic acid 3ldh Lactate dehydrogenase D-Sorbitol 4xia D-Xylose isomerase Sucrose 1r1a Rhinovirus serotype 1 coat protein Xylitol 5xia D-Xylose isomerase ------------------------------------------------------------------------ Marc C. Nicklaus Lab. of Medicinal Chemistry e-mail: mn1@helix.nih.gov National Cancer Institute, NIH Phone: (301) 402-3111 Bldg 37, Rm 5B29 Fax: (301) 496-5839 BETHESDA, MD 20892-4255 ------------------------------------------------------------------------ From richard@iris26.biosym.com Thu Jan 26 15:40:04 1995 Received: from bioc1.biosym.com for richard@iris26.biosym.com by www.ccl.net (8.6.9/930601.1506) id OAA08923; Thu, 26 Jan 1995 14:52:03 -0500 Received: from iris26.biosym.com by bioc1.biosym.com (5.64/0.0) id AA19309; Thu, 26 Jan 95 11:52:19 -0800 Received: by iris26.biosym.com via SMTP (931110.SGI/930416.SGI) for @bioc1.biosym.com:chemistry@ccl.net id AA02502; Thu, 26 Jan 95 11:51:30 -0800 Message-Id: <9501261951.AA02502@iris26.biosym.com> To: chemistry@ccl.net Subject: Chemistry WWW Date: Thu, 26 Jan 95 11:51:29 -0800 From: Richard Macdonald For those of you keeping a WWW chemistry list up to date, try using webcrawler to find new sites. A search for "chemistry" turned up many hits http://webcrawler.cs.washington.edu/WebCrawler/WebQuery.html -----> richard *********************************************************** Richard D. Macdonald, Ph.D. voice: (619) 546-5527 Lead Scientist fax: (619) 458-0136 Biosym Technologies internet: richard@biosym.com 9685 Scranton Road San Diego, CA 92121-2777 *********************************************************** From sigfrido@servidor.unam.mx Thu Jan 26 15:47:29 1995 Received: from servidor for sigfrido@servidor.unam.mx by www.ccl.net (8.6.9/930601.1506) id OAA09177; Thu, 26 Jan 1995 14:57:33 -0500 Received: by servidor (5.0/SMI-SVR4) id AA07337; Thu, 26 Jan 1995 13:59:01 +0600 Date: Thu, 26 Jan 1995 13:59:00 -0600 (CST) From: Escalante Tovar Sigfrido-FQ X-Sender: sigfrido@servidor To: Stuart Green Cc: CHEMISTRY@ccl.net Subject: Re: CCL:Availability of CADPAC In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: QUOTED-PRINTABLE content-length: 1631 Mr. Stuart, It is posible to have access to CADPAC by using UNICHEM from=20 CRAY. There is a web page of UNICHEM, the URL is:=20 http://www.cray.com/apps/UNICHEM/Mainpage.html It may be possible to get more info if you contact them. Also, if you=20 contact the QCPE (Quantum Chemistry Program Exchange) at Bloomington=20 Indiana, you could get more info. I=B4m sorry, but I have not e-mail=20 address of QCPE at hand. Good Luck. Sigfrido Escalante Tovar Inorganic Chemistry Department Facultad de Quimica Universidad Nacional Autonoma de Mexico On Wed, 25 Jan 1995 , Stuart Green wrote: > Could someone please mail me with information regarding the Cambridge > Analytical Derivatives Packages (CADPAC). >=20 > Does it still exist? who do I contact? which version? how much? what > platforms? etc. >=20 > Many thanks, >=20 > Stuart >=20 > --- > Stuart M. Green stuart@wucmd.wustl.edu > Center for Molecular Design > Campus Box 1099 > Washington University Tel 314-935-4671 > St. Louis, MO 63130-4899 Fax 314-935-4979 >=20 >=20 >=20 >=20 > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: stuart@wucmd.wustl.edu > -- Original Sender From: Address: stuart@wucmd.wustl.edu > CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordina= tor > MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 > Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive s= earch > http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAI= LSERV >=20 >=20