From ROBMARJ@classic.msn.com Sun Aug 24 09:19:41 1997 Received: from upsmot05 for ROBMARJ@classic.msn.com by www.ccl.net (8.8.3/950822.1) id JAA14348; Sun, 24 Aug 1997 09:07:17 -0400 (EDT) Received: from upmajb06 ([204.95.110.89]) by upsmot05 (8.6.8.1/Configuration 4) with SMTP id FAA29230 for ; Sun, 24 Aug 1997 05:07:27 -0700 Date: Sun, 24 Aug 97 13:18:42 UT From: "ROBERT NICHOLSON" Message-Id: To: chemistry@www.ccl.net Subject: energy molecular modelling package anybody heard of and know where Ican get a molecular modeling package >from called ENERGY? thanks Dr Robert Nicholson From seo@chvzmw.chem.ncsu.edu Sun Aug 24 12:19:44 1997 Received: from chvzmw for seo@chvzmw.chem.ncsu.edu by www.ccl.net (8.8.3/950822.1) id LAA14650; Sun, 24 Aug 1997 11:53:41 -0400 (EDT) From: Date: Sun, 24 Aug 1997 11:54:46 -0400 Message-Id: <97082411544668@chvzmw.chem.ncsu.edu> To: CHEMISTRY@www.ccl.net Subject: Orbital angular momentum of molecules X-VMS-To: CHEMISTRY@www.ccl.net CCLers, I need help in understanding or calculating orbital angular momentum of organic molecules (such as benzene or C60) and metal cluster compounds (such as Mo6 clusters in some halids). For the case of atoms, the orbital angular momentum is well defined. And, for the case of transtion metal ions in complexes or magnetic insulators, it is can be well dealt with by Ligand field theory. I wonder if there is any rigorous study on how to calulate and how to interprete orbital angular momentum of large molecules where electrons are fully delocalized. Or, is there any systematic way of handling orbital angular momentum of large moelcules with respect to the degree of electron-localization, say, fully-delocalized, strongly-correlated but delocalized, or fully-localized? Certainly, I will summarize. Don Seo --------------------------------------------------------------------- seo@chvzmw.chem.ncsu.edu Dept. of Chemistry North Carolina State University Raleigh, NC 27695-8204 USA From ccl@www.ccl.net Thu Aug 21 08:19:04 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id IAA03934; Thu, 21 Aug 1997 08:04:01 -0400 (EDT) Received: from tau.ucg.ie for vei@tau.ucg.ie by bedrock.ccl.net (8.8.6/950822.1) id IAA23156; Thu, 21 Aug 1997 08:03:57 -0400 (EDT) Received: by tau.ucg.ie (940816.SGI.8.6.9/940406.SGI.AUTO) for chemistry@ccl.net id NAA29811; Thu, 21 Aug 1997 13:50:03 GMT Date: Thu, 21 Aug 1997 13:50:03 GMT From: vei@tau.ucg.ie (VEI) Message-Id: <199708211350.NAA29811@tau.ucg.ie> To: chemistry@ccl.net Please make the following information available on your mailing list. ************************* First Electronic Analytical Chemistry mailing list ************************* The conference will take place over the internet in early November and will take the form of previous electronic conferences which were very successful. ECCC1 & ECCC2 First and Second Electronic Computational Chemistry http://hackberry.chem.niu.edu:70/0/ECCC/homepage.html MGM EC1 & EC2 First and Second Electronic Molecular Graphics and Modelling Conference http://bellatrix.pcl.ox.ac.uk/egc/ http://bellatrix.pcl.ox.ac.uk/egc2/home.html ECHET96 Electronic Conference on Heterocyclic Chemistry http://www.ch.ic.ac.uk/ectoc/ehet96/ The software we are using this year is all JAVA based and very user friendly. The server has been moved to the dedicated http://www.vei.co.uk which we hope will further improve the service. Duke University in Florida has kindly offered to mirror the site for our U.S.A. connections. A mailing list has been set up to pave the way for the conference. To add your name to the list simply send an e-mail to ac-request@vei.co.uk leaving the subject line blank and subscribe as the message body. During the conference interaction, presentations and discussions will take place via the Internet using a Java-based virtual conference centre, WWW-based discussion forums and the electronic mailing list. Prof Charles H. Lochmuller will give details of the conference in the next issue of Critical Reviews in Analytical Chemistry and is considering an edition which presented papers from the conference. If you have any questions then please don't hesitate to ask. Looking forward to hearing from you, All the best, Gabriel Birrane AC Organiser gabriel@vei.co.uk http://www.vei.co.uk From ccl@www.ccl.net Thu Aug 21 15:19:06 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id PAA05848; Thu, 21 Aug 1997 15:09:31 -0400 (EDT) Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by bedrock.ccl.net (8.8.6/950822.1) id PAA07937; Thu, 21 Aug 1997 15:09:27 -0400 (EDT) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Thu, 21 Aug 97 21:10:41 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA06372; Thu, 21 Aug 97 21:09:41 +0200 Date: Thu, 21 Aug 1997 21:08:40 +0100 (NFT) From: "Dr. Bruno Manunza" To: Mark Thompson Cc: chemistry@ccl.net Subject: Re: CCL:Request for protein software In-Reply-To: <199708201721.KAA20564@saul3.u.washington.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Wed, 20 Aug 1997, Mark Thompson wrote: > > > > > I need to find software that will add > hydrogens to proteins structures in > PDB format. It must run on a PC (win95 or NT). > A cursory scan of the software listed on > the Brookhaven web site did not turn up > anything. > > Any suggestions would be welcome. (Also, > I am not interested in large very $$$ > commercial packages). > > Thanks in advance. A summary will be > posted. > > > Mark Thompson Dear Mark, Babel (freeware) can add/subtract H atoms to several types of files, enclosed PDB files. I've not the exact address of it in mind while I'm writing but you may find a link to it in our software page at http://antas.agraria.uniss.it look for the comp chem software list Hope it helps Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From ccl@www.ccl.net Thu Aug 21 17:19:09 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id QAA06083; Thu, 21 Aug 1997 16:25:25 -0400 (EDT) Received: from camsoft.com for jsb2@camsoft.com by bedrock.ccl.net (8.8.6/950822.1) id QAA11335; Thu, 21 Aug 1997 16:25:23 -0400 (EDT) From: Date: Thu, 21 Aug 97 15:17:33 EDT Received: by camsoft.com (4.1/3.1.090690-CambridgeSoft Corp.) id AA03419; Thu, 21 Aug 97 15:17:33 EDT Message-Id: <9708211917.AA03419@camsoft.com> To: chemistry@ccl.net, mathomps@u.washington.edu Subject: Re: CCL:Request for protein software >I need to find software that will add >hydrogens to proteins structures in >PDB format. It must run on a PC (win95 or NT). >A cursory scan of the software listed on >the Brookhaven web site did not turn up >anything. This is a very basic feature that probably isn't highlighted because just about every program can do it. Chem3D, Macromodel, and Hyperchem are among the three most-often-mentioned programs on this list, I think. All of them can do what you describe. For more information, see (in order): http://www.camsoft.com http://www.columbia.edu/cu/chemistry/mmod/mmod.html http://www.hyper.com There are undoubtedly many other programs that fit the bill. No offense intended if I neglected to mention your favorite. Jonathan Brecher CambridgeSoft Corporation jsb@camsoft.com From groot@am.vesta Fri Aug 22 04:19:14 1997 Received: from gatekeeper.oss.akzonobel.nl for groot@am.vesta by www.ccl.net (8.8.3/950822.1) id DAA07713; Fri, 22 Aug 1997 03:52:47 -0400 (EDT) Received: (from mail@localhost) by gatekeeper.oss.akzonobel.nl (8.7.5/8.7.3) id KAA28392; Fri, 22 Aug 1997 10:03:48 +0200 (MET DST) Received: from poppy.oss.akzonobel.nl(145.49.90.37) by gatekeeper.oss.akzonobel.nl via smap (V2.0alpha) id xma031559; Fri, 22 Aug 97 10:01:05 +0200 Sender: groot@akzonobel.nl Message-ID: <33FD44B4.41C6@am.vesta> Date: Fri, 22 Aug 1997 09:50:12 +0200 From: Peter Grootenhuis X-Mailer: Mozilla 3.0Gold (X11; I; IRIX 6.2 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Computational Chemistry & Nanotechnology Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL-ers, I am interested in computational chemistry applications in nanotechnology. If you know references, names, homepages, please send them to me and I will send a summary to the CCL. Thanks very much, Peter Grootenhuis ________________________________________________________________________ Dr. Peter D.J. Grootenhuis | N.V. Organon / CMC Dept. RK2337 | Phone : +31-412-661920 P.O. Box 20 / 5340 BH Oss | Fax : +31-412-662539 The Netherlands | E-mail:p.grootenhuis@organon.oss.akzonobel.nl __________________________________|_____________________________________ From yubofan@guomai.sh.cn Sat Aug 23 12:19:31 1997 Received: from gm-email.guomai.sh.cn for yubofan@guomai.sh.cn by www.ccl.net (8.8.3/950822.1) id LAA12320; Sat, 23 Aug 1997 11:25:24 -0400 (EDT) Received: from ------ ([210.0.0.15]) by gm-email.guomai.sh.cn (8.8.5/8.8.5) with ESMTP id XAA12137 for ; Sat, 23 Aug 1997 23:19:57 +0900 Message-ID: <33FF00C3.F274D0F2@guomai.sh.cn> Date: Sat, 23 Aug 1997 23:24:51 +0800 From: Yubo Fan X-Mailer: Mozilla 4.01 [en] (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Need Reference about Bonding between Cadmium and Oxygen. X-Priority: 3 (Normal) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Netters, I am calculating some models of reactions catalyzed by Cadmium. Is anyone doing the calculation about bonding between cadmium and oxygen? Could you please tell me which basis is better for systems with cadmium? I would appreciate any reference on bonding between cadmium and ligends with oxygen atoms, especially those containing detailed structures. Thanks in Advance Y. Fan -- ======================================================== FAN, Yubo Department of Chemistry E-Mail: yubofan@guomai.sh.cn Fudan University yubofan@fudan.edu.cn Shanghai, 200433 P. R. China Voice(86-21)65643978 ======================================================== From mao@csb0.IPC.PKU.EDU.CN Sun Aug 24 21:19:49 1997 Received: from csb0.IPC.PKU.EDU.CN for mao@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.8.3/950822.1) id VAA16463; Sun, 24 Aug 1997 21:09:51 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA01324; Mon, 25 Aug 97 09:09:36 -0700 Date: Mon, 25 Aug 1997 09:09:35 -0700 (PDT) From: Fenglou Mao To: "CHEMISTRY@www.ccl.net" Subject: Inhibitor databases Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII About a week ago,I have sent a message below: > Dear CCls, > Do someone know a collection of data about inhibitor (small molecules > or macromolecules) binding to receptor. > I am grateful to each reply. > All I have recieved are below: From STEWARTK@RAND.PPRD.Abbott.ComMon Aug 25 08:55:45 1997 Date: Thu, 21 Aug 1997 08:35:36 -0500 (CDT) From: STEWARTK@RAND.PPRD.Abbott.Com To: mao@csb0.IPC.PKU.EDU.CN Subject: Re: CCL:Inhibitor database FengLou: I do not know of such a database. I would be very interested in knowing about a database, so please post the answers that you get to the CCL. If there is not a database, I would be willing to take part in establishing one. I am not able to supply computer space, but I can contribute data. I have several personal compilations of enzyme inhibitory data for the area of proteases that I am willing to make public. Kent Stewart Abbott Laboratories Division of Structural Biology From mark@enoch.bms.comMon Aug 25 08:55:52 1997 Date: Thu, 21 Aug 1997 09:32:56 -0400 (EDT) From: Mark Hermsmeier To: Fenglou Mao Subject: Re: CCL:Inhibitor database Dear FengLou, There are two small molecule databases which have information on inhibitor binding. These are the MDDR (Maccs Drug Data Report) provided by MDL (www.mdli.com) and WDI (World Drug Index) provided by Chapman and Hall. Regards, Mark Hermsmeier From hillisch@imb-jena.deMon Aug 25 08:56:05 1997 Date: Thu, 21 Aug 1997 18:37:35 -0600 From: Alexander Hillisch To: Fenglou Mao , "CHEMISTRY@www.ccl.net" Subject: CCL:Inhibitor database Hi FengLou, there is a database of 3D-structures with lots of additional informations of HIV protease inibitors maintained by Alexander Wlodaver and Jiri Vondrasek at: http://www-fbsc.ncifcrf.gov:80/HIVdb/ Best regards, Alex -- _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ Alexander Hillisch _/ _/ Institute of Molecular Biotechnology _/ _/ Department of Molecular Biology _/ _/ Beutenbergstrasse 11 Phone: +49-3641-65-6203 _/ _/ D-07745 Jena Fax: +49-3641-65-6210 _/ _/ GERMANY Email: hillisch@imb-jena.de _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/ "And all this science I don't understand it's just my job five _/ _/ days a week..." _/ _/ Elton John - Rocket man _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ From kanzaki@yoshitomi.co.jpMon Aug 25 08:56:16 1997 Date: Fri, 22 Aug 1997 08:46:49 +0900 From: kanzaki koji To: Fenglou Mao Subject: Re: CCL:Inhibitor database Dear Dr. Mao, I would like to know about the data(data base?). Would you plaese summarized the replys ? Koji Kanzaki --- KANZAKI KOJI( Yoshitomi Pharmaceutical Industries, LTD ) 7-25 Koyata 3-chome, Iruma-shi, Saitama, 358, JAPAN e-mail: kanzaki@yoshitomi.co.jp Fax: +81-429-64-1906 Phone: +81-429-63-3121 From itsigeln@chem.ucsd.eduMon Aug 25 08:56:27 1997 Date: Fri, 22 Aug 1997 16:28:52 -0700 From: Igor Tsigelny To: Fenglou Mao Subject: Re: CCL:Inhibitor database I will be also interested in that small ligands data. please send me the info if you will have it. igor Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Peking University BeiJing P.R.China Tel:86-10-62751490 Fax:86-10-62751725 From mao@csb0.IPC.PKU.EDU.CN Sun Aug 24 22:19:48 1997 Received: from csb0.IPC.PKU.EDU.CN for mao@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.8.3/950822.1) id VAA16585; Sun, 24 Aug 1997 21:22:53 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA01449; Mon, 25 Aug 97 09:22:40 -0700 Date: Mon, 25 Aug 1997 09:22:39 -0700 (PDT) From: Fenglou Mao To: "CHEMISTRY@www.ccl.net" Subject: scientific calculation functions Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Chemists: Do anyone know where it is a library of scientific calculation functions in C? I will be grateful to each reply! Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Peking University BeiJing P.R.China Tel:86-10-62751490 Fax:86-10-62751725 From mcbskt@leonis.nus.sg Sun Aug 24 23:19:48 1997 Received: from sable.nus.sg for mcbskt@leonis.nus.sg by www.ccl.net (8.8.3/950822.1) id XAA17040; Sun, 24 Aug 1997 23:01:11 -0400 (EDT) Received: from leonis.nus.sg (root@leonis.nus.sg [137.132.1.18]) by sable.nus.sg (8.8.4/8.6.9) with ESMTP id LAA09102 for ; Mon, 25 Aug 1997 11:00:52 +0800 (SST) Received: from [137.132.43.94] ([137.132.43.94]) by leonis.nus.sg (8.6.10/8.6.9/CNS-3.5) with ESMTP id LAA14272 for ; Mon, 25 Aug 1997 11:00:49 +0800 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 25 Aug 1997 11:13:59 +1410 To: CHEMISTRY@www.ccl.net From: "Kah-Tong, Seow" Subject: Searching thge PDB database using the 3D protein structures Hi everybody, I would appreciate any help in getting some references or review articles on web servers which provide the service to search PDB database with the 3D protein structure coordinates. Thank you Kah-Tong, Seow IMCB, NUS