From guarna@risc1.chimorg.unifi.it Tue Oct 24 05:13:51 1995 Received: from risc1.chimorg.unifi.it for guarna@risc1.chimorg.unifi.it by www.ccl.net (8.6.10/950822.1) id FAA26598; Tue, 24 Oct 1995 05:10:55 -0400 Received: from pc-guarna.chimorg.unifi.it by risc1.chimorg.unifi.it (AIX 3.2/UCB 5.64/4.03) id AA20323; Tue, 24 Oct 1995 10:09:51 +0100 X-Nupop-Charset: British Date: Tue, 24 Oct 1995 10:08:54 +0100 (MET) From: "antonio guarna" Sender: guarna@risc1.chimorg.unifi.it Reply-To: guarna@risc1.chimorg.unifi.it Message-Id: <36542.guarna@chimorg.unifi.it> Return-Receipt-To: guarna@risc1.chimorg.unifi.it To: CHEMISTRY@www.ccl.net Subject: CCL:need informations about GRID Hi, I need some informatios about GRID program. If you'll mail me directly I will resume the answers for the net. Thank You. Dr. Alessandro Marrucci Dipartimento di Chimica Organica 'Ugo Schiff' Universita' degli Studi di Firenze - Italy E-mail : guarna@chimorg.unifi.it From 94970459@vax1.dcu.ie Tue Oct 24 07:28:52 1995 Received: from VAX1.DCU.IE for 94970459@vax1.dcu.ie by www.ccl.net (8.6.10/950822.1) id HAA28119; Tue, 24 Oct 1995 07:24:05 -0400 Received: from vax1.dcu.ie by vax1.dcu.ie (PMDF V4.2-12 #4433) id <01HWTDYDO69C8X2QQF@vax1.dcu.ie>; Tue, 24 Oct 1995 10:59:15 GMT Date: Tue, 24 Oct 1995 10:59:15 +0000 (GMT) From: Paddy Kane <94970459@vax1.dcu.ie> Subject: semi-empirical methods To: hyperchem@hyper.com, support@hyper.com Cc: chemistry@www.ccl.net Message-id: <01HWTDYDQ1S28X2QQF@vax1.dcu.ie> X-Envelope-to: chemistry@www.ccl.net X-VMS-To: IN%"hyperchem@hyper.com",IN%"support@hyper.com" X-VMS-Cc: IN%"chemistry@www.ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hi, I am a HyperChem user and I wish to estimate the enthalpy of formation of complexes formed between calixarenes and metal ions. I optimised the geometry of both the ligand and complex using molecular mechanics. I then carried out semi-empirical single point calculations to determine the enthalpies of formation of the ligand and the complex using the ZINDO/1 method ( because this is the only semi-empirical method in Hyperchem which has parameters for calcium and magnesium). This gave values of -45 000 kcal/mol approximtely. The magnitude of these values is very high and so I carried calculations on simpler molecules. The results for these simpler systems are given below Calculation of heat of formation of benzoic acid delta Hf/(kcal/mol) AM1 -54.1467462 PM3 -53.6776001 ZINDO/1 -3117.2768454 ZINDO/S -5062.7571910 Calculation of heat of formation of cyclopentanone delta Hf/(kcal/mol) AM1 -52.5334612 PM3 -53.1513803 ZINDO/1 -2586.4691313 ZINDO/S -4012.5111479 I have three questions: 1) The HyperChem Computational Chemistry manual quotes values of -70.1 kcal/mol and -46.0 kcal/mol for the enthalpy of formation of benzoic acid and cyclopentanone respectively. So how accurate can we expect Hyperchem's semiempirical methods to be? 2) Why are the ZINDO/1 and ZINDO/S methods giving me such apparently incorrect values? 3) Another question (apparently unrelated to the first two questions) is why the following message appeared in my log file for calcium but not for magnesium in the ZINDO/1 calculations on the calixarene complexes: WARNING message received from node=0: Atom 221 with atomic number 20 the value of bonding parameter of s orbital is less than or equal to zero, please check your parameter file zindo1_1.abp. Regards, Paddy Paddy Kane Dublin City University 94970459@vax1.dcu.ie From smb@smb.chem.niu.edu Tue Oct 24 09:30:16 1995 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.6.10/950822.1) id JAA00543; Tue, 24 Oct 1995 09:28:08 -0400 Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA17892 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net>); Tue, 24 Oct 1995 08:28:23 -0500 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@www.ccl.net) id AA28194; Tue, 24 Oct 95 07:04:29 -0500 Received: by smb.chem.niu.edu (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA11634; Tue, 24 Oct 95 07:04:29 -0500 Date: Tue, 24 Oct 95 07:04:29 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <9510241204.AA11634@smb.chem.niu.edu> To: CHEMISTRY@www.ccl.net Subject: ECCC2 Papers due To all ECCC2 authors, Final papers are due tomorrow October 25, 1995. Please send URLs to me (either admin@hackberry.chem.niu.edu or smb@smb.chem.niu.edu) or ftp the files to hackberry.chem.niu.edu and place them in the appropriate directory /pub/ECCC2/PaperXX where XX is the number of your paper. Also, all authors need to register for the conference. registration is at URL http://hackberry.chem.niu.edu/cgi-bin/discuss.cgi 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 owner-chemistry@ccl.net Tue Oct 24 11:43:56 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA04907; Tue, 24 Oct 1995 11:42:25 -0400 Received: from xr1.atlas.fr for Olivier.O.GIGONZAC@RPR/RD/CRVA/INF.RP-RORER.rp.fr by bedrock.ccl.net (8.6.10/950822.1) id LAA17320; Tue, 24 Oct 1995 11:42:21 -0400 From: X400-Received: by /PRMD=INTERNET/ADMD=ATLAS/C=FR/; Relayed; Tue, 24 Oct 1995 16:39:34 +0100 X400-Received: by mta xr1.atlas.fr in /PRMD=INTERNET/ADMD=ATLAS/C=FR/; Relayed; Tue, 24 Oct 1995 16:39:34 +0100 X400-Received: by /ADMD=ATLAS/C=FR/; Relayed; Tue, 24 Oct 1995 16:39:30 +0100 X400-Received: by /PRMD=RP/ADMD=ATLAS/C=FR/; Relayed; Tue, 24 Oct 1995 17:22:09 +0100 Date: Tue, 24 Oct 1995 17:22:09 +0100 X400-Originator: Olivier.O.GIGONZAC@RPR/RD/CRVA/INF.RP-RORER.rp.fr X400-Recipients: chemistry@ccl.net X400-MTS-Identifier: [/PRMD=RP/ADMD=ATLAS/C=FR/;SSWA 951024162204906991] X400-Content-Type: P2-1984 (2) Content-Identifier: G Protein Couple Alternate-Recipient: Allowed Message-ID: <"SSWA 951024162204906991*/I=O/G=Olivier/S=GIGONZAC/OU=RPR$/RD$/CRVA$/INF/O=RP-RORER/PRMD=RP/ADMD=ATLAS/C=FR/"@MHS> To: "X400 -CHEMIOSC *?:CHEMISTRY" Subject: G Protein Coupled Receptor of Tackykinin Dear CCLers, Does anybody know where I could find the 3D structure of the G-Protein Coupled Receptor of Tackykinin family (NK1,NK2,NK3) ? Regards, Anne Anne Morgat From sigrist@ensta.ensta.fr Tue Oct 24 12:58:56 1995 Received: from ensta.ensta.fr for sigrist@ensta.ensta.fr by www.ccl.net (8.6.10/950822.1) id MAA06309; Tue, 24 Oct 1995 12:43:28 -0400 Received: from cedre5.ensta.fr (cedre5.ensta.fr [147.250.2.25]) by ensta.ensta.fr (8.7.1/8.7) with ESMTP id RAA26501 for ; Tue, 24 Oct 1995 17:42:49 +0100 (MET) From: Jean-Francois Sigrist Received: from localhost (sigrist@localhost) by cedre5.ensta.fr (8.6.4/8.6.4) id MAA02457 for CHEMISTRY@www.ccl.net; Tue, 24 Oct 1995 12:42:49 -0400 Message-Id: <199510241642.MAA02457@cedre5.ensta.fr> Subject: supercooling of sodium acetate To: CHEMISTRY@www.ccl.net Date: Tue, 24 Oct 1995 17:42:48 +0100 (MET) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Hello everybody... I'm looking for informations related to the phenomen of supercooling of sodium acetate (NaC2H2O2). Does anybody know some information on this topic or web sites where I could get some information ? Thanks JF SIGRIST sigrist@ensta.fr From owner-chemistry@ccl.net Tue Oct 24 13:13:57 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA06790; Tue, 24 Oct 1995 13:09:28 -0400 Received: from risc1.lrm.fi.cnr.it for antonio@risc1.lrm.fi.cnr.it by bedrock.ccl.net (8.6.10/950822.1) id NAA18093; Tue, 24 Oct 1995 13:09:14 -0400 Received: by risc1.lrm.fi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA11049; Tue, 24 Oct 1995 18:07:24 +0200 Date: Tue, 24 Oct 1995 18:07:24 +0200 From: antonio@risc1.lrm.fi.cnr.it (Antonio Rosato) Message-Id: <9510241607.AA11049@risc1.lrm.fi.cnr.it> To: chemistry@ccl.net Subject: Folding Dear Netters, here is my question: is there a program that allows one to fold a protein of which only the sequence is known, on the basis of the folding of a similar one? How high should be the omology of the two? My actual problem is: I have the sequence of a protein, but no x-ray nor NMR structure is available, and I would like to do dynamics and/or modeling on that. As usual, any suggestion is welcome. Thank you. Cheers, Antonio e-mail: antonio@risc1.lrm.fi.cnr.it From theochem@ctc.com Tue Oct 24 13:43:57 1995 Received: from server1.ctc.com for theochem@ctc.com by www.ccl.net (8.6.10/950822.1) id NAA07107; Tue, 24 Oct 1995 13:28:58 -0400 Received: by server1.ctc.com (5.65/DEC-Ultrix/4.3) id AA04487; Tue, 24 Oct 1995 13:29:38 -0400 Received: by pauling.ctc.com (940816.SGI.8.6.9/930416.SGI.AUTO) for chemistry@www.ccl.net id NAA11017; Tue, 24 Oct 1995 13:21:43 -0400 From: theochem@ctc.com (Douglas Smith) Message-Id: <199510241721.NAA11017@pauling.ctc.com> Subject: glutathione To: chemistry@www.ccl.net (Computational Chemistry List) Date: Tue, 24 Oct 1995 13:21:31 -0500 (EDT) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 471 Dear List members: Can anyone provide pointers or references to molecular modeling studies of glutathione, in either its reduced or oxidized forms, at any level of theory? I will summarize the responses to the net. Doug -- Douglas A. Smith, Ph.D. Principal Technical Staff Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com Disclaimer: Whatever I say is my own fault. From theochem@ctc.com Tue Oct 24 13:47:30 1995 Received: from server1.ctc.com for theochem@ctc.com by www.ccl.net (8.6.10/950822.1) id NAA07129; Tue, 24 Oct 1995 13:31:10 -0400 Received: by server1.ctc.com (5.65/DEC-Ultrix/4.3) id AA04541; Tue, 24 Oct 1995 13:31:57 -0400 Received: by pauling.ctc.com (940816.SGI.8.6.9/930416.SGI.AUTO) for chemistry@www.ccl.net id NAA11077; Tue, 24 Oct 1995 13:23:58 -0400 From: theochem@ctc.com (Douglas Smith) Message-Id: <199510241723.NAA11077@pauling.ctc.com> Subject: ab initio or DFT of Cr To: chemistry@www.ccl.net (Computational Chemistry List) Date: Tue, 24 Oct 1995 13:23:56 -0500 (EDT) X-Mailer: ELM [version 2.4 PL22] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 543 Dear List members: Another question for today. Can anyone provide pointers or references to either ab initio or DFT studies of chromium oxides, particularly Cr(VI), Cr(V), Cr(IV) and Cr(III) species? Examples would be species such as Cr(VI)O4(2-). Again, I will summarize to the net. Doug -- Douglas A. Smith, Ph.D. Principal Technical Staff Concurrent Technologies Corporation 1450 Scalp Avenue Johnstown, PA 15904 voice: (814) 269-2545 fax: (814) 269-2798 email: theochem@ctc.com Disclaimer: Whatever I say is my own fault. From haney@netcom.com Tue Oct 24 13:58:57 1995 Received: from netcom11.netcom.com for haney@netcom.com by www.ccl.net (8.6.10/950822.1) id NAA07510; Tue, 24 Oct 1995 13:51:21 -0400 Received: by netcom11.netcom.com (8.6.12/Netcom) id KAA28358; Tue, 24 Oct 1995 10:47:48 -0700 From: haney@netcom.com (Dr. David N. Haney) Message-Id: <199510241747.KAA28358@netcom11.netcom.com> Subject: Re: CCL:Folding To: antonio@risc1.lrm.fi.cnr.it (Antonio Rosato) Date: Tue, 24 Oct 1995 10:47:47 -0700 (PDT) Cc: CHEMISTRY@www.ccl.net In-Reply-To: <9510241607.AA11049@risc1.lrm.fi.cnr.it> from "Antonio Rosato" at Oct 24, 95 06:07:24 pm X-Mailer: ELM [version 2.4 PL23] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 729 Antonio Rosato writes: > here is my question: is there a program that allows one to fold a protein > of which only the sequence is known, on the basis of the folding of > a similar one? How high should be the omology of the two? You should have a look at George Rose's recent work: Srinivasan and Rose, Proteins, 22:81-99 (1995) Nichols, Rose, Ten Eyck and Zimm, Proteins, 23:38-48 (1995) -- ************** David N. Haney, Ph.D. **************** * Haney Associates Phone - 619-566-1127 * * 12010 Medoc Ln. * * San Diego, CA 92131 Fax - 619-586-1481 * ************** Email - haney@netcom.com ***************