From mcblamyl@leonis.nus.sg Fri May 6 05:23:01 1994 Received: from leonis.nus.sg for mcblamyl@leonis.nus.sg by www.ccl.net (8.6.4/930601.1506) id EAA22573; Fri, 6 May 1994 04:36:27 -0400 Received: from localhost (mcblamyl@localhost) by leonis.nus.sg (8.6.4/8.6.4/CNS-2.0) id QAA02513 for chemistry@ccl.net; Fri, 6 May 1994 16:36:02 +0800 Date: Fri, 6 May 1994 16:36:02 +0800 From: Dr Lam Yulin Message-Id: <199405060836.QAA02513@leonis.nus.sg> To: chemistry@ccl.net Subject: Membership Dear person-in-charge i am interested in being a member of the computational chemistry listing. My bitnet address is mcblamyl@leonis.nus.sg. Thanks for your cooperation. Yulin Lam institute of Molecular and Cell Biology National University of Singapore From DURRAN@chem.surrey.ac.uk Fri May 6 05:37:20 1994 Received: from mail-server.surrey.ac.uk for DURRAN@chem.surrey.ac.uk by www.ccl.net (8.6.4/930601.1506) id EAA22242; Fri, 6 May 1994 04:29:30 -0400 Received: from central.surrey.ac.uk by mail-server.surrey.ac.uk with SMTP using (PP) id <22341-0@mail-server.surrey.ac.uk>; Fri, 6 May 1994 09:28:26 +0100 Received: from chemcharon.chem.surrey.ac.uk by central.surrey.ac.uk with SMTP (1.37.109.8/16.2) id AA00360; Fri, 6 May 1994 09:28:22 +0100 Received: From CHEMISTRY-1/WORKQUEUE by chemcharon.chem.surrey.ac.uk via Charon-4.0-VROOM with IPX id 100.940506092841.288; 06 May 94 09:33:35 +500 Message-Id: To: chemistry@ccl.net From: Michael Organization: Chemistry Department, Uni of Surrey Date: Fri, 6 May 1994 09:28:36 GMT Subject: (Fwd) Psi88 / XGKS Priority: normal X-Mailer: WinPMail v1.0 (R1) Forwarded message: From: Self To: chemisty@ccl.net Subject: Psi88 / XGKS Date: Thu, 5 May 1994 18:45:14 Dear all, I would be grateful to hear from anybody who has experience of setting up Psi88 with an X-windows graphics library such as XGKS as I am having a bit of difficulty with it. Thanks in advance, Mike Durran (DURRAN@CHEM.SURREY.AC.UK) From CHEM8@vax.york.ac.uk Fri May 6 08:23:09 1994 Received: from leeman.york.ac.uk for CHEM8@vax.york.ac.uk by www.ccl.net (8.6.4/930601.1506) id IAA03420; Fri, 6 May 1994 08:13:26 -0400 Via: uk.ac.york.vax; Fri, 6 May 1994 13:04:10 +0100 Date: Fri, 6 May 94 13:15 BST From: "John Waite, Tel 1-7238958, N.H.R.F., Vas. Konstantinou 48, Athens 116-35" To: CHEMISTRY Subject: Re: CONVEX for ab initio calculations Message-ID: <"leeman.yor.748:06.04.94.12.04.12"@york.ac.uk> > > Dear Netters ! > > CONVEX computers are wide used for computational chemistry. > > May somebody estimate the reliability of CONVEX C120 or CONVEX C3xxx > for a case of large e scale non-empirical calculations (for example,G92 > 24h per day :-) ) : > > - how many years will succesfully work magnetic disks Roughly 10-12 years (type DKD 504 or DKD 502))) > - how long is mean time between computer failures > etc. Average is 5600 hours (machine: Convex C3860) Julie Altmann University of London Computer Centre London, England J.Altmann@ulcc.ac.uk From CUNDARIT@MSUVX1.MEMST.EDU Fri May 6 13:52:07 1994 Received: from msuvx1.memst.edu for CUNDARIT@MSUVX1.MEMST.EDU by www.ccl.net (8.6.4/930601.1506) id MAA19067; Fri, 6 May 1994 12:53:08 -0400 Received: from MSUVX1.MEMST.EDU by MSUVX1.MEMST.EDU (PMDF V4.2-14 #5958) id <01HBTOIOPSKG8X2IUC@MSUVX1.MEMST.EDU>; Sun, 1 May 1994 12:11:35 CST Date: Sun, 01 May 1994 12:11:35 -0600 (CST) From: CUNDARIT@MSUVX1.MEMST.EDU Subject: Metals and drugs To: chemistry@ccl.net Message-id: <01HBTOIOQV5E8X2IUC@MSUVX1.MEMST.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, I have noticed much discussion about computer-aided drugs design and related topics over the net in the past, inquiries about success stories in computer-aided design, etc. It seems to me as if the overwhelming majority of these systems are organic (which makes sense since I would imagine that most drugs are organic and computational methods are most widely developed for these systems). Given our interest in computational inorganic chemistry we are more concerned about developing efficient approaches to inorganic compounds of a size which one might see in a medicinal application (ca. 50 - 100 atoms). There are, of course, numerous metalloproteins and enzymes in which a metal-containing active site plays an important role, but I was wondering if there are any commercial drugs that contain metals? Off the top of my head, I can think of platinum anti-cancer drugs and gadolinium MRI contrast agents. Are there more? I would also be interested in drugs designed to coordinate to metals for example in removal of heavy metals from the body. Also, are there any 'computer-aided drug design success stories' for metal-containing drugs? Have techniques such as QSAR and CoMFA been applied to metal-containing systems? Thanks, in advance, for any info. Tom ------------------------------------------------------------------------------ Thomas R. Cundari Asst. Professor of Chemistry Computational Inorganic Chemistry Lab University of Memphis Check out Univ. of Memphis Memphis, TN 38152 Chem Dept. on the World Wide Web phone: 901-678-2629 Organized by Prof. Henry Kurtz fax: 901-678-3447 Suggestions? kurtzh@msuvx1.memst.edu e-mail: cundarit@memstvx1.memst.edu http://www.memst.edu/chemistry/umchem.html ------------------------------------------------------------------------------- From castudi@lauca.usach.cl Fri May 6 16:52:14 1994 Received: from ralun.usach.cl for castudi@lauca.usach.cl by www.ccl.net (8.6.4/930601.1506) id OAA22667; Fri, 6 May 1994 14:05:05 -0400 Received: by ralun.usach.cl (5.57/Ultrix3.0-C) id AA20090; Fri, 6 May 94 16:07:09 -0500 Received: by lauca.usach.cl (4.1/SMI-4.1) id AA02586; Fri, 6 May 94 14:10:16 CST From: castudi@lauca.usach.cl (Claudio Astudillo) Message-Id: <9405061810.AA02586@lauca.usach.cl> Subject: information To: chemistry@ccl.net Date: Fri, 6 May 1994 14:10:15 -0400 (CST) Cc: castudi@lauca.usach.cl (Claudio Astudillo) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Content-Length: 243 Hi netters: Anybody out there has information about spectroscopic date (UV, NMR H) of 5,8-dihidroxy-3,7-dimetoxy flavone (isognaphaline) Any information would be of great help. Thank in advance Claudio From cmao771@charon.chpc.utexas.edu Fri May 6 18:52:10 1994 Received: from chpc.utexas.edu for cmao771@charon.chpc.utexas.edu by www.ccl.net (8.6.4/930601.1506) id SAA09302; Fri, 6 May 1994 18:21:19 -0400 Received: from charon.chpc.utexas.edu by chpc.utexas.edu (5.0/SMI-SVR4) id AA15397; Fri, 6 May 1994 17:21:18 +0600 Received: by charon.chpc.utexas.edu (5.61/SMI-3.2) id AA46213; Fri, 6 May 94 17:21:17 -0500 From: cmao771@charon.chpc.utexas.edu (Bersuker) Message-Id: <9405062221.AA46213@charon.chpc.utexas.edu> Subject: Re: CCL:Metals and drugs To: CUNDARIT@MSUVX1.MEMST.EDU Date: Fri, 6 May 94 17:21:14 CDT Cc: chemistry@ccl.net (Computational Chemistry List) In-Reply-To: <01HBTOIOQV5E8X2IUC@MSUVX1.MEMST.EDU>; from "CUNDARIT@MSUVX1.MEMST.EDU" at May 1, 94 12:11 pm X-Mailer: ELM [version 2.3 PL11] content-length: 894 Dear Dr. Cundari: With your message you touched a very sensitive topic because so far there are no reliable general methods of modeling transition metal systems. I am working now on this topic which requires quite a novel approach. unfortunately, nothing comprehensive is published so far except an abstract and a poster to the 15 Austin Symposium on Molecular Structure (UT at Austin, March 1994). I would like to ask you to summarize all the replies to your question making them avalable to the interested persons.Regards, Isaac -- * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * Isaac B. Bersuker | E-mail: Dept. of Chemistry | cmao771@charon.chpc.utexas.edu Univeristy of Texas at Austin | Vox: (512) 471-4671 Austin, TX 78712 | Fax: (512) 471-8696 * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * From BIHRF@cc.newcastle.edu.au Fri May 6 22:52:13 1994 Received: from BROLGA.NEWCASTLE.EDU.AU for BIHRF@cc.newcastle.edu.au by www.ccl.net (8.6.4/930601.1506) id WAA21827; Fri, 6 May 1994 22:45:08 -0400 From: Received: from cc.newcastle.edu.au by cc.newcastle.edu.au (PMDF V4.2-15 #5210) id <01HC23QHO95S95RGPA@cc.newcastle.edu.au>; Sat, 7 May 1994 12:45:02 +1000 Date: Sat, 07 May 1994 12:45:02 +1000 Subject: 8-hydroxyguanosine To: chemistry@ccl.net Message-id: <01HC23QHPV1E95RGPA@cc.newcastle.edu.au> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hi, I am trying to find a procedure to make 8-Hydroxyguanosine from Guanine. Is there any new mehtod to do this? and if there is one, How much of the gunine will convert to 8-Hydroxyguanosine. I hope to hear from you soon. Thank you. H.R.Frydoonfar My e-mail address is : BIHRF@cc.newcastle.edu.au