From MESSAGE@ccl.net Wed Apr 6 03:55:20 1994 Received: from phem3 for MESSAGE@ccl.net by www.ccl.net (8.6.4/930601.1506) id DAA00208; Wed, 6 Apr 1994 03:31:02 -0400 Received: from HUEARN.SZTAKI.HU (MAILER@HUEARN) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01HAU9FOGFSG99E97U@phem3.acs.ohio-state.edu>; Wed, 6 Apr 1994 03:30:56 EDT Received: from HUGBOX.BITNET (NJE origin MAILER@HUGBOX) by HUEARN.SZTAKI.HU (LMail V1.1d/1.7f) with BSMTP id 7528; Wed, 6 Apr 1994 09:33:14 -0400 Received: by HUGBOX.SZTAKI.HU (MX V3.3 VAX) with SITE; Wed, 06 Apr 1994 09:29:22 gmt+1 Received: from www.ccl.net by HUGBOX.SZTAKI.HU (MX V3.3 VAX) with SMTP; Wed, 06 Apr 1994 06:21:12 gmt+1 Received: from localhost for chemistry-request@ccl.net by www.ccl.net (8.6.4/930601.1506) id XAA29088; Tue, 5 Apr 1994 23:57:57 -0400 Received: from lisboa.ks.uiuc.edu for ilya@lisboa.ks.uiuc.edu by www.ccl.net (8.6.4/930601.1506) id XAA28900; Tue, 5 Apr 1994 23:01:50 -0400 Received: by lisboa.ks.uiuc.edu (NX5.67d/NX3.0M) id AA15472; Tue, 5 Apr 94 22:01:51 -0500 Received: by NeXT.Mailer (1.100) Received: by NeXT Mailer (1.100) Date: Tue, 05 Apr 1994 22:01:51 -0500 From: Ilya Logunov Subject: CCL:Matrix element To: CHEMISTRY@ccl.net Message-id: <9404060301.AA15472@lisboa.ks.uiuc.edu> Content-transfer-encoding: 7BIT I need to compute matrix element . I am wondering which quantum chemical program has such an option. Thank you in advance. ********************************************************* Ilya Logunov Theoretical Biophysics Group Department of Chemistry and Beckman Institute University of Illinois at U-C ilya@lisboa.ks.uiuc.edu ********************************************************* ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (port 70 or 73) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search From John.Simmie@UCG.IE Wed Apr 6 06:55:21 1994 Received: from phem3 for John.Simmie@UCG.IE by www.ccl.net (8.6.4/930601.1506) id GAA01035; Wed, 6 Apr 1994 06:37:51 -0400 Received: from mailgate.ucd.ie (MAILGATE@IEGBOX) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01HAUFYB1G9S99EMBF@phem3.acs.ohio-state.edu>; Wed, 6 Apr 1994 06:37:45 EDT Received: from bodkin.ucg.ie by mailgate.ucd.ie (PMDF V4.2-12 #4790) id <01HAUNQD3M740028V0@mailgate.ucd.ie>; Wed, 6 Apr 1994 10:20:26 GMT Received: from bodkin.ucg.ie by bodkin.ucg.ie (PMDF V4.2-12 #5607) id <01HAUPTR7SB48WWX8M@bodkin.ucg.ie>; Wed, 6 Apr 1994 11:21:13 GMT Date: Wed, 06 Apr 1994 11:21:13 +0000 (GMT) From: "John M. Simmie, University College, Galway, Ireland" Subject: PES ethylene oxide, acetaldehyde, ... reaction pathways To: chemistry@ccl.net Message-id: <01HAUPTRI8GY8WWX8M@bodkin.ucg.ie> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Can someone point me to calculations on the reaction pathways for ethylene oxide [oxirane] (CH_2)_2O, acetaldehyde [ethanal] CH_3CHO, vinyl alcohol CH_2==CH(OH) ? John Simmie: Chem. Dept.: University College: Galway: Ireland From MESSAGE@ccl.net Wed Apr 6 10:55:24 1994 Received: from phem3 for MESSAGE@ccl.net by www.ccl.net (8.6.4/930601.1506) id KAA03553; Wed, 6 Apr 1994 10:07:36 -0400 Received: from HUEARN.SZTAKI.HU (MAILER@HUEARN) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01HAUNACXN5S99ECL2@phem3.acs.ohio-state.edu>; Wed, 6 Apr 1994 10:07:30 EDT Received: from HUGBOX.BITNET (NJE origin MAILER@HUGBOX) by HUEARN.SZTAKI.HU (LMail V1.1d/1.7f) with BSMTP id 1147; Wed, 6 Apr 1994 16:09:35 -0400 Received: by HUGBOX.SZTAKI.HU (MX V3.3 VAX) with SITE; Wed, 06 Apr 1994 11:43:47 gmt+1 Received: from OHSTBH.BITNET (MAILER) by HUGBOX (MX V3.3 VAX) with BSMTP; Tue, 05 Apr 1994 18:56:09 gmt+1 Received: from www.ccl.net by phem3.acs.ohio-state.edu (PMDF V4.2-13 #3557) id <01HATDRQL85S99EHLR@phem3.acs.ohio-state.edu>; Tue, 5 Apr 1994 12:24:24 EDT Received: from localhost for chemistry-request@ccl.net by www.ccl.net (8.6.4/930601.1506) id MAA21433; Tue, 5 Apr 1994 12:13:55 -0400 Received: from SYSWRK.UCIS.DAL.CA for JKONG@ac.dal.ca by www.ccl.net (8.6.4/930601.1506) id LAA21140; Tue, 5 Apr 1994 11:49:24 -0400 Received: from AC.Dal.Ca by SYSWRK.UCIS.DAL.CA (PMDF V4.2-14 #2545) id <01HATEN35UPC004W7Z@SYSWRK.UCIS.DAL.CA>; Tue, 5 Apr 1994 12:49:03 -0400 Received: from AC.DAL.CA by AC.DAL.CA (PMDF V4.2-14 #2545) id <01HATED83YV400BW3K@AC.DAL.CA>; Tue, 5 Apr 1994 12:48:32 -0400 Date: Tue, 05 Apr 1994 12:48:31 -0400 From: JING KONG Subject: CCL:HSITE To: chemistry@ccl.net Message-id: <01HATED85B3600BW3K@AC.DAL.CA> Content-transfer-encoding: 7BIT Dear netters, Do any people know how to get HSITE from Cambridge, UK? The reference is: "Automated site-directed drug design: a general algorithm for knowledge acquisition about hydrogen-bonding regions at protein surfaces" in Proc. R. Soc. Lond. B, Vol 236, pp101-13(1989), by D.J. Danziger and P.M. Dean. Actually, I would realy appreciate any references related to the subject as indicated in the titile. Thank you in advance! Jing ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net (port 70 or 73) Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search From ajay@cgl.ucsf.EDU Wed Apr 6 12:55:22 1994 Received: from marx.ucsf.EDU for ajay@cgl.ucsf.EDU by www.ccl.net (8.6.4/930601.1506) id MAA05160; Wed, 6 Apr 1994 12:13:40 -0400 From: Received: from localhost by marx.ucsf.EDU (8.6.4/GSC4.24) id JAA05740; Wed, 6 Apr 1994 09:13:26 -0700 Date: Wed, 6 Apr 1994 09:13:26 -0700 Message-Id: <199404061613.JAA05740@marx.ucsf.EDU> To: CHEMISTRY@ccl.net Subject: multiple target QSAR Hi, Is there any published work on multiple target QSAR optimization? (i mean there is more than one response that is simultaneously optimized) If not, does anyone have any data that s/he is willing to share with me? Thanks. ---ajay ajay@cgl.ucsf.edu From dlim@minerva.cis.yale.edu Wed Apr 6 13:04:43 1994 Received: from minerva.cis.yale.edu for dlim@minerva.cis.yale.edu by www.ccl.net (8.6.4/930601.1506) id MAA05293; Wed, 6 Apr 1994 12:27:37 -0400 Received: from capstan.secf.cis.yale.edu by minerva.cis.yale.edu (5.0/SMI-SVR4) id AA02293; Wed, 6 Apr 1994 12:27:30 +0500 From: dlim@minerva.cis.yale.edu (Dongchul Lim) Message-Id: <9404061627.AA02293@minerva.cis.yale.edu> Subject: normal coordinate calculation revisited To: chemistry@ccl.net Date: Wed, 6 Apr 1994 12:27:17 -0400 (EDT) X-Mailer: ELM [version 2.4 PL22] Content-Type: text Content-Length: 819 Dear netters: Calculation of vibrational frequencies (eigenvalues) and atomic displacements (from eigenvectors) for each normal mode of vibration >from structural parameters, atomic masses and a force field is a well-known procedure. I want to collect various normal mode computation procedures, especially from empirical force fields. I would greatly appreciate any pointers (subroutine, literature, etc.) to this subject. I'll summarize to the net if there is a great interest. Below, I listed some literature related to frequency calculation. Thank you. -D.L. 1. W. D. Gwinn. J. Chem. Phys. 1971, 55, 477. 2. A. R. Lacey. J. Chem. Ed. 1987, 64. 756. 3. Barlow, A. and M. Diem. J. Chem. Ed. 1991, 68, 35. I tried to contact the authors without sucess. Does anyone have their program described in this article? From DSMITH@uoft02.utoledo.edu Wed Apr 6 13:55:25 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id NAA05985; Wed, 6 Apr 1994 13:30:28 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #5345) id <01HAUU881IW0001N6S@UOFT02.UTOLEDO.EDU>; Wed, 6 Apr 1994 13:29:46 EST Date: Wed, 06 Apr 1994 13:29:45 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: depreciation of workstations To: chemistry@ccl.net Message-id: <01HAUU881SJ6001N6S@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY MIME-version: 1.0 Content-transfer-encoding: 7BIT Can anyone tell me if there is a generally accepted (i.e. by CPAs) depreciation schedule for computer workstations? Is there a general rule of thumb which can be used? In particular, I am curious about Apollo DN4500 workstations (which ran using the Motorola 68030 chip). If these were obtained in early 1989, what would be their worth 3,4, and 5 years later (assuming they were in good, working condition)? How does one calculate worth if certain components were inoperable and not repairable? Doug Douglas A. Smith Assistant Professor, Department of Chemistry Center for Drug Design and Development and Chairman-elect, ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From SATYAM@vms.cis.pitt.edu Wed Apr 6 17:55:27 1994 Received: from VM2.CIS.PITT.EDU for SATYAM@vms.cis.pitt.edu by www.ccl.net (8.6.4/930601.1506) id RAA09058; Wed, 6 Apr 1994 17:17:24 -0400 From: Received: from vms.cis.pitt.edu by vms.cis.pitt.edu (PMDF V4.2-14 #4065) id <01HAV2825ZE8CRJ458@vms.cis.pitt.edu>; Wed, 6 Apr 1994 17:17:12 EST Date: Wed, 06 Apr 1994 17:17:12 -0500 (EST) Subject: CNDO/INDO Parameters for Iridium (AT.No. 77)..any pointers..?? To: chemistry@ccl.net Message-id: <01HAV282691ECRJ458@vms.cis.pitt.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Dear Fellow netters, Any pointer/reference to obtain CNDO/INDO or any other semiempirical parameters for Iridium (At. No. 77 ) ...will be appreciated. Thanks satyam From elewars@alchemy.chem.utoronto.ca Wed Apr 6 18:55:26 1994 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.6.4/930601.1506) id SAA09605; Wed, 6 Apr 1994 18:06:56 -0400 Received: from localhost (elewars@localhost) by alchemy.chem.utoronto.ca (8.6.4/8.6.4) id SAA12076 for chemistry@ccl.net; Wed, 6 Apr 1994 18:04:28 -0400 Date: Wed, 6 Apr 1994 18:04:28 -0400 From: "E. Lewars" Message-Id: <199404062204.SAA12076@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: A program that converts a structure to a name Someone asked if there is a program that will take a structure as input and give the name. Since this may be of some general interest I'm replying to the net. Springer Verlag (the Angewandte Chemie people) apparently sell a program called AutoNom that does this. The is an eye-catching advertisement for it in J Org Chem 1993 58 page 4a. === From marg@chem1.chem.swin.oz.au Wed Apr 6 21:55:28 1994 Received: from stan.xx.swin.OZ.AU for marg@chem1.chem.swin.oz.au by www.ccl.net (8.6.4/930601.1506) id VAA11093; Wed, 6 Apr 1994 21:42:31 -0400 Received: from chem1.chem.swin.oz.au ([136.186.11.1]) by stan.xx.swin.OZ.AU (5.59/1.34) id AA07196; Thu, 7 Apr 94 11:40:12 EST Received: by chem1.chem.swin.oz.au (920330.SGI/920502.SGI) for @stan.xx.swin.oz.au:chemistry@ccl.net id AA13346; Thu, 7 Apr 94 11:37:01 +1000 Date: Thu, 7 Apr 94 11:37:01 +1000 From: marg@chem1.chem.swin.oz.au (Margaret Wong) Message-Id: <9404070137.AA13346@chem1.chem.swin.oz.au> To: chemistry@ccl.net Subject: metabolites Dear Networkers I have a request from a fellow organic chemist. He isplanning to synthesis some compounds which are found to be in high levels in plasma in a particular disease. Is there any database of metabolites or way to predict what a compound might be a metabolite of? Your help would be much appreciated. Thanks Margaret Wong _ Dr Margaret Wong V marg@chem1.chem.swin.oz.au _--_|\ (_)o Chemistry Dept | | mgw@stan.xx.swin.oz.au / \ /\ \ Swinburne Uni /___\ Ph. 03 819 8542 \_.--.x/ Hawthorn,OZ,3122 /_____\ Fax 03 819 0834 v From DSMITH@uoft02.utoledo.edu Wed Apr 6 22:03:05 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id VAA10638; Wed, 6 Apr 1994 21:24:13 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #5345) id <01HAVATDR7XO001TDV@UOFT02.UTOLEDO.EDU>; Wed, 6 Apr 1994 21:23:36 EST Date: Wed, 06 Apr 1994 21:23:36 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: AutoNom - structure to name conversion To: chemistry@ccl.net Message-id: <01HAVATDRHLA001TDV@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY MIME-version: 1.0 Content-transfer-encoding: 7BIT A recent posting noted: >Someone asked if there is a program that will take a structure as input >and give the name. Since this may be of some general interest I'm >replying to the net. Springer Verlag (the Angewandte Chemie people) >apparently sell a program called AutoNom that does this. The is an >eye-catching advertisement for it in J Org Chem 1993 58 page 4a. I did a review of version 1.0 of this software, which appeared in J. Am. Chem. Soc., 1992, 114, 10680 - 10681. I liked the program, although it was at that time limited to certain functional groups and no 3D stereochemistry. I don't know what the folks at the Beilstein Institute, who are developing the software, have done since. Douglas A. Smith Assistant Professor, Department of Chemistry Center for Drug Design and Development and Chairman-elect, ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu