From lohl@uni-muenster.de Wed Jan 11 05:35:40 1995 Received: from obelix.uni-muenster.de for lohl@uni-muenster.de by www.ccl.net (8.6.9/930601.1506) id FAA22954; Wed, 11 Jan 1995 05:14:54 -0500 From: Received: from DOMINICA.UNI-MUENSTER.DE by uni-muenster.de (AIX 3.2/UCB 5.64/4.03) id AA35193; Wed, 11 Jan 1995 11:14:03 +0100 Received: by uni-muenster.de (AIX 3.2/UCB 5.64/4.03) id AA14970; Wed, 11 Jan 1995 11:13:52 +0100 Message-Id: <9501111013.AA14970@dominica.uni-muenster.de> Subject: Systematic Conformational Analysis To: chemistry@ccl.net Date: Wed, 11 Jan 1995 11:13:52 +0100 (MEZ) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Content-Length: 1428 Dear Netters, for the analysis of fused ring systems with comp. chem. programs like MOPAC we are using a program called SCA (Systematic Conformational Analysis) which is a DOS program by DeClercq, Hollack and Cauwberghs and distributed by QCPE (QCMP 079). It is easy to use and produces reasonable starting geometries of a drawn input molecule to be used in the further analysis. Although quite useful, it has its limitations as it can handle only 5-7 membered ring systems and has a tendency to produce 'runtime errors' which is of course quite frustrating. Therefore I would like to ask: 1. Is anyone aware of an improved version, for example for larger ring systems or less runtime errors (or hints why they occur on our PC)? or 2. is anyone aware of (easy to use) tools for the same purpose? Please mail to me directly, in case of interest I will post a summary to the group. Thanks in advance! Thorsten Loehl -- |--------------------------------------------------------------------| |Thorsten Loehl Tel.:+49-251/83-3233 | |Inst. f. Organische Chemie Fax : -9772 | |Corrensstr. 40 Email:lohl@uni-muenster.de | |D-48149 Muenster | |Germany | |--------------------------------------------------------------------| From pettsj@visigoth.demon.co.uk Wed Jan 11 10:36:59 1995 Received: from post.demon.co.uk for pettsj@visigoth.demon.co.uk by www.ccl.net (8.6.9/930601.1506) id KAA26110; Wed, 11 Jan 1995 10:20:43 -0500 Received: from visigoth.demon.co.uk by post.demon.co.uk id aa29979; 11 Jan 95 15:20 GMT X-Sender: (Unverified) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 12 Jan 1995 03:21:43 +0000 To: chemistry@ccl.net From: James Petts Subject: CVFF or Sybyl for Parameters for Cu2+ and/or Zn2+ Message-ID: <9501111520.aa29979@post.demon.co.uk> Can anybody point me in the direction of non-bonded parameters for either Cu2+ (preferably) or Zn2+ ? James Petts From frits@rulglj.leidenuniv.nl Wed Jan 11 10:47:50 1995 Received: from rulway.LeidenUniv.nl for frits@rulglj.leidenuniv.nl by www.ccl.net (8.6.9/930601.1506) id KAA26411; Wed, 11 Jan 1995 10:31:39 -0500 Received: from rulglj.LeidenUniv.nl by rulway.LeidenUniv.nl with SMTP id AA21985 (5.65c+/IDA-1.4.4 for <@RULWAY.LEIDENUNIV.NL:chemistry@ccl.net>); Wed, 11 Jan 1995 16:31:35 +0100 Received: by rulglj.leidenuniv.nl (920330.SGI/920502.SGI) for @RULWAY.LEIDENUNIV.NL:chemistry@ccl.net id AA01076; Wed, 11 Jan 95 16:33:37 GMT Date: Wed, 11 Jan 95 16:33:37 GMT From: frits@rulglj.leidenuniv.nl (Frits Daalmans) Message-Id: <9501111633.AA01076@rulglj.leidenuniv.nl> To: chemistry@ccl.net Subject: E-mail of dr. Elsevier? Greetings, Can any kind soul please tell me the E-mail address of dr. C. Elsevier of the University of Amsterdam? I tried to look it up in various directory services but to no avail. Thanks in advance, Frits Daalmans frits@rulglj.leidenuniv.nl From jle@world.std.com Wed Jan 11 10:55:22 1995 Received: from europe.std.com for jle@world.std.com by www.ccl.net (8.6.9/930601.1506) id KAA25884; Wed, 11 Jan 1995 10:07:23 -0500 Received: from world.std.com by europe.std.com (8.6.8.1/Spike-8-1.0) id KAA23986; Wed, 11 Jan 1995 10:07:20 -0500 Received: by world.std.com (5.65c/Spike-2.0) id AA07152; Wed, 11 Jan 1995 10:07:40 -0500 Date: Wed, 11 Jan 1995 10:07:40 -0500 From: jle@world.std.com (Joe M Leonard) Message-Id: <199501111507.AA07152@world.std.com> To: chemistry@ccl.net Subject: Summary of home pc query Thanks to everybody who responded to my recent querries regarding home PC's and Mac's. The summary file is now available in the CCL archives (thans, Jan) - to get it (it's about 60 Kb): Anonymous ftp: www.ccl.net, file: pentium in directory /pub/chemistry/hardware gopher: gopher.ccl.net 73 E-mail: send a message select chemistry size 70kB get hardware/pentium to MAILSERV@ccl.net Thanks again, Joe jle@world.std.com From darryl@om3.ch.umist.ac.uk Wed Jan 11 11:02:44 1995 Received: from nessie.mcc.ac.uk for darryl@om3.ch.umist.ac.uk by www.ccl.net (8.6.9/930601.1506) id JAA25395; Wed, 11 Jan 1995 09:45:52 -0500 Received: from om3.ch.umist.ac.uk (actually trigger.ch.umist.ac.uk) by nessie.mcc.ac.uk with SMTP (PP); Wed, 11 Jan 1995 14:43:09 +0000 Received: by om3.ch.umist.ac.uk (940406.SGI/) for chemistry%ccl.net@nessie.mcc.ac.uk id AA10089; Wed, 11 Jan 95 14:54:31 GMT Date: Wed, 11 Jan 1995 14:54:30 +0000 (GMT) From: Darryl Ellson Subject: Hyperfine coupling constants for tyrosine. To: chemistry@ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear All, Does anyone have access to, or know where I can obtain hyperfine coupling data for tyrsosine radical species, or for any derivative structure. I would be most grateful for any data or sources that you may have. Many Thanks ...... ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Darryl A. Ellson - Dept. Chemistry, UMIST, Manchester. M60 1QD Tel: 061-236-3311 x4476 Fax: 061-236-7677 E-mail: darryl@trigger.ch.umist.ac.uk ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From HODGKINE@prince.mm.wyeth.com Wed Jan 11 11:10:38 1995 Received: from mail1 for HODGKINE@prince.mm.wyeth.com by www.ccl.net (8.6.9/930601.1506) id KAA25834; Wed, 11 Jan 1995 10:00:12 -0500 Received: from mr.wyeth.com by mail1.wyeth.com (PMDF V4.2-14 #5660) id <01HLPL1ETVO00016IL@mail1.wyeth.com>; Wed, 11 Jan 1995 06:22:47 EST Received: with PMDF-MR; Wed, 11 Jan 1995 06:18:49 EST MR-Received: by mta PRIN1; Relayed; Wed, 11 Jan 1995 06:18:49 -0500 MR-Received: by mta MAIL1; Relayed; Wed, 11 Jan 1995 06:21:54 -0500 Disclose-recipients: prohibited Date: Wed, 11 Jan 1995 11:28:22 -0500 (EST) From: "Hodgkin, Ed" Subject: Oral bioavailability To: "chemistry@ccl.net" Message-id: <01HLPL1FWGK60016IL@mr.wyeth.com> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT UA-content-id: Oral bioavailability X400-MTS-identifier: [;94816011105991/366882@PRINCE] A1-type: MAIL Hop-count: 1 From: Hodgkin, Ed Date: Wed, Jan 11, 1995 11:28 AM Subject: Oral bioavailability To: chemistry@ccl.net Reply to Andy Sheppard's question about prediction of oral bioavailability. I suggest you look at the following references: Taylor, Lynch and Leahy "Models for intestinal permeability to drugs" in Drug Delivery to the Gastrointestinal Tract, pub. Ellis Horwood, 1989, page 147. - this is a discussion of model systems for drug absorption using rat jejunum and ileum as well as model solvent systems. Subsequent to this work, this group (Zeneca) has tried QSAR approaches for prediction of absorption with considerable success, although I don't think that is published in detail. Hill et al, Headache (1994) 34: 308 "Oral delivery of 5HT1D receptor agonists" - this is a short account of the Wellcome group's use of physical property measurements (both experimental and calculated) to improve the bioavailability of a series of compounds. Conradi et al, Pharm. Res. (1991) 8: 1453 "Influence of Peptide Structure on Transport Across CACO-2 Cells" - discusses CACO-2 cells as a model for drug absorption. Absorption seems to increase with removal of H-bond donors. Other authors have reported the same. I consider the 3 refs above to be "highlights". Some other papers of potential interest are: Hirono et al, Biol Pharm Bull (1994) 17:306 - QSAR approach Amidon and Lee, Annu Rev Pharmacol Toxicol (1994) 34:321 - Review of peptide absorption Paterson et al, QSAR (1994) 13:4 - Solvent system Ranadive et al, Pharm Res (1994) 9:1480 - ACE inhibitors Taylor et al, J Pharm Pharmacol (1985) 37:280 - Beta-blockers Nook et al. J Pharmaceutics (1988) 43:119 - Relationship between partition coefficients and absorption kinetics Karls et al, Pharm Res (1991) 8:1477 - The importance of desolvation energy Edward E. Hodgkin MA DPhil Wyeth Research (UK) Limited Huntercombe Lane South Taplow, Maidenhead Berks SL6 0PH United Kingdom Tel: +44 628 414887 Fax: +44 628 414825 E-mail: hodgkine@prince.mm.wyeth.com From TAFI@unisi.it Wed Jan 11 12:36:20 1995 Received: from ICNUCEVX.CNUCE.CNR.IT for TAFI@unisi.it by www.ccl.net (8.6.9/930601.1506) id LAA27959; Wed, 11 Jan 1995 11:49:06 -0500 From: Received: from SIVAX (TAFI@SIVAX@DECNET-MAIL ) by icnucevx.cnuce.cnr.it (PMDF V4.3-13 #6635) id <01HLQ8ZF15OGF4E7EU@icnucevx.cnuce.cnr.it>; Wed, 11 Jan 1995 17:48:21 +0100 (MET) Date: Wed, 11 Jan 1995 17:48 +0100 (MET) Subject: ZN2+ PARAMETERS? To: CHEMISTRY@ccl.net Message-id: <01HLQ8ZF43RMF4E7EU@icnucevx.cnuce.cnr.it> Content-transfer-encoding: 7BIT X-Original-To: CHEMISTRY@ccl.net Hi netters! Does anyone know the Zn2+ parameters, r* and E(epsilon) for AMBER forcefield? I have those relative to Cu2+ which are respectively: r* = 2,4 Angstroem E(epsilon) = 0.05 Kcal/mol I would like to have the reference too, if possible! Thank you all very much for any suggestion. Vega Masignani E-mail: tafi@sivax.unisi.it From dec@proteus.co.uk Wed Jan 11 13:01:58 1995 Received: from eros.britain.eu.net for dec@proteus.co.uk by www.ccl.net (8.6.9/930601.1506) id MAA28638; Wed, 11 Jan 1995 12:35:09 -0500 Message-Id: <199501111735.MAA28638@www.ccl.net> Received: from proteus.co.uk by eros.britain.eu.net with UUCP id ; Wed, 11 Jan 1995 17:21:52 +0000 From: David Clark Date: Wed, 11 Jan 95 16:06:50 GMT To: CHEMISTRY@ccl.net Subject: CCL: Gordon Conferences Dear Netters I'd be very interested in any details anyone can forward to me about this year's Gordon Conferences especially those related to Comp. Chem., QSAR etc. Many thanks David David E. Clark | Proteus Molecular Design Ltd., | Tel: 01625-500555 Lyme Green Business Park, | Fax: 01625-500666 Macclesfield, Cheshire, | Email: D.E.Clark@proteus.co.uk SK11 0JL, UK | From SATYAM@vms.cis.pitt.edu Wed Jan 11 17:35:51 1995 Received: from myriad.cis.pitt.edu for SATYAM@vms.cis.pitt.edu by www.ccl.net (8.6.9/930601.1506) id RAA05358; Wed, 11 Jan 1995 17:21:53 -0500 From: Received: from vms.cis.pitt.edu by vms.cis.pitt.edu (PMDF V4.3-10 #6609) id <01HLQ7Y1H1EOCDRFQH@vms.cis.pitt.edu>; Wed, 11 Jan 1995 17:21:42 -0400 (EDT) Date: Wed, 11 Jan 1995 17:21:42 -0400 (EDT) Subject: Zindo.output --> PSI88 input transformation program out there ?? To: chemistry@ccl.net Message-id: <01HLQ7Y1I3ZMCDRFQH@vms.cis.pitt.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Netters, Has anyone written code to write Zindo output for PSI.88 program ? Thanks in advance Satyam From shenkin@still3.chem.columbia.edu Wed Jan 11 17:45:58 1995 Received: from still3.chem.columbia.edu for shenkin@still3.chem.columbia.edu by www.ccl.net (8.6.9/930601.1506) id QAA04812; Wed, 11 Jan 1995 16:48:19 -0500 Received: by still3.chem.columbia.edu (931110.SGI/930416.SGI.AUTO) for chemistry@ccl.net id AA20586; Wed, 11 Jan 95 16:48:19 -0500 Date: Wed, 11 Jan 95 16:48:19 -0500 From: shenkin@still3.chem.columbia.edu (Peter Shenkin) Message-Id: <9501112148.AA20586@still3.chem.columbia.edu> To: chemistry@ccl.net Subject: MacroModel Home Page There is now a MacroModel Home Page. It can be reached at: http://www.cc.columbia.edu/~chempub/mmod/mmod.html You can also get information about the latest and forthcoming versions of MacroModel by fingering the mmod account: finger mmod@still3.chem.columbia.edu If you have any comments or suggestions concerning the MacroModel Home Page, please send them to Herc Silverstein: herc@still4.chem.columbia.edu Thanks, -P. **** "Democracy: The theory that the common people know what they *** *Peter S. Shenkin, Box 768 Havemeyer Hall, Chemistry, Columbia Univ.,* * New York, NY 10027; shenkin@columbia.edu; (212) 854-5143 * ***** want, and deserve to get it good and hard." (H. L. Mencken) ****