From mao@csb0.IPC.PKU.EDU.CN Wed Sep 3 10:21:48 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 JAA07395; Wed, 3 Sep 1997 09:48:53 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA11359; Wed, 3 Sep 97 21:48:44 -0700 Date: Wed, 3 Sep 1997 21:48:42 -0700 (PDT) From: Fenglou Mao To: "CHEMISTRY@www.ccl.net" Subject: Associated constant Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLs, Did anyone know any information of associated constant of inhibitor and receptor? If being valuable, I will summary the replys in CCL. Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Peking University BeiJing P.R.China Tel:86-10-62751490 Fax:86-10-62751725 From hayden@chemcomp.com Wed Sep 3 19:21:52 1997 Received: from bobino.sefmedia.com for hayden@chemcomp.com by www.ccl.net (8.8.3/950822.1) id SAA09428; Wed, 3 Sep 1997 18:44:54 -0400 (EDT) Received: from [205.205.11.42] by bobino.sefmedia.com (NTMail 3.02.13) with ESMTP id xa007355 for ; Wed, 3 Sep 1997 18:45:40 -0400 Message-ID: <340E1372.51DD@chemcomp.com> Date: Wed, 03 Sep 1997 18:48:34 -0700 From: William Hayden Organization: Chemical Computing Group X-Mailer: Mozilla 2.02E-KIT (Win95; U; 16bit) MIME-Version: 1.0 To: chemistry@www.ccl.net CC: hayden@chemcomp.com Subject: Journal of the Chemical Computing Group Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Could you please post this message in CCL? Thank you, Bill Hayden The latest "edition" of the Journal of the Chemical Computing Group is available at: http://www.chemcomp.com This Special Issue is devoted to the latest release, Version 1997.09 of the Molecular Operating Environment - MOE with features and articles on such topics as: - BioInformatics and Protein Modeling with MOE - Lead Generation and Optimization with MOE - Methodology Development and Deployment with MOE - MOE Homology Modeling Results For those of you looking for "greener" pastures, we are currently looking for additional Scientific Sales Consultants to handle our expanding business. You can find more details on the web site. We welcome everyone to drop by our booth (#483) at the upcoming ACS in Las Vegas from September 8th thru 10th. Thanks, Bill Hayden hayden@chemcomp.com 514 393 1055 From ccl@www.ccl.net Mon Sep 1 14:21:28 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id OAA26864; Mon, 1 Sep 1997 14:06:23 -0400 (EDT) Received: from hrz-fserv7.hrz.uni-kassel.de for gdanitz@hrz-serv1.hrz.uni-kassel.de by bedrock.ccl.net (8.8.6/950822.1) id OAA09714; Mon, 1 Sep 1997 14:06:21 -0400 (EDT) Received: from hrz-serv1.hrz.uni-kassel.de (hrz-serv1.hrz.uni-kassel.de [141.51.192.30]) by hrz-fserv7.hrz.uni-kassel.de (8.8.5/8.8.5) with ESMTP id UAA48902 for ; Mon, 1 Sep 1997 20:05:27 +0200 Received: (from gdanitz@localhost) by hrz-serv1.hrz.uni-kassel.de (8.8.7/8.8.7) id UAA55547 for chemistry@ccl.net; Mon, 1 Sep 1997 20:05:26 +0200 From: Robert Gdanitz Message-Id: <199709011805.UAA55547@hrz-serv1.hrz.uni-kassel.de> Subject: Large basis set for hydrogen wanted To: chemistry@ccl.net (Computational Chemistry List) Date: Mon, 1 Sep 1997 20:05:26 +0200 (MES) X-Mailer: ELM [version 2.4 PL24 PGP3 *ALPHA*] MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit Dear CCLers, does someone know of a (fully optimized) basis set for hydrogen atom which is larger than Huzinaga's 10s set? With fully optimized I mean that every exponent is individually optimized. Regards, Robert -- +-----+ Robert J. Gdanitz email: gdanitz@hrz.uni-kassel.de | GhK | Gesamthochschule Kassel Tel.: +(49) 561-804-4390 | | Fachbereich 19 (Festkoerperchemie) Fax: +(49) 561-804-4466 +-----+ D-34109 Kassel, Germany From szilagyi@almos.vein.hu Mon Sep 1 18:21:30 1997 Received: from indy.mars.vein.hu for szilagyi@almos.vein.hu by www.ccl.net (8.8.3/950822.1) id RAA28133; Mon, 1 Sep 1997 17:25:34 -0400 (EDT) Received: from indy by indy.mars.vein.hu via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) id XAA22730; Mon, 1 Sep 1997 23:25:07 -0700 Sender: szilagyi@almos.vein.hu Message-ID: <340BB142.41C6@almos.vein.hu> Date: Mon, 01 Sep 1997 23:25:06 -0700 From: "Robert K. Szilagyi" X-Mailer: Mozilla 2.01S (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Patrick Bultinck CC: chemistry@www.ccl.net Subject: Re: CCL:MM2 (92) atom type list References: Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Patrick, here is the requested list: VAN DER WAALS PARAMETERS ATOM TYPE EPS R* CHARGE AT WT 1 C CSP3 0.044 1.900 0.0 12.000 2 C CSP2 ALKENE 0.044 1.940 0.0 12.000 3 C CSP2 CARBONYL 0.044 1.940 0.0 12.000 4 C CSP ACETYLENE 0.044 1.940 0.0 12.000 5 H EXCEPT ON N/O 0.047 1.500 0.0 1.008 6 O C-O-H, C-O-C 0.050 1.740 0.0 15.995 7 O =O CARBONYL 0.066 1.740 0.0 15.995 8 N NSP3 0.055 1.820 0.0 14.003 9 N NSP2 (AMIDE) 0.055 1.820 0.0 14.003 10 N NSP 0.055 1.820 0.0 14.003 11 F FLUORIDE 0.078 1.650 0.0 18.998 12 Cl CHLORIDE 0.240 2.030 0.0 34.969 13 Br BROMIDE 0.320 2.180 0.0 78.918 14 I IODIDE 0.424 2.320 0.0 126.900 15 S -S- SULFIDE 0.202 2.110 0.0 31.972 16 S+ >S+ S-FONIUM 0.202 2.110 1.0 31.972 17 S >S=O S-OXIDE 0.202 2.110 0.0 31.972 18 S >SO2 SULFONE 0.202 2.110 0.0 31.972 19 Si SILANE 0.140 2.250 0.0 27.977 20 LP LONE PAIR 0.016 1.200 0.0 0.000 21 H -OH ALCOHOL 0.036 0.950 0.0 1.008 22 C CYCLOPROPANE 0.044 1.900 0.0 12.000 23 H NH AMINE 0.034 1.050 0.0 1.008 24 H COOH CARBOXYL 0.015 0.900 0.0 1.008 25 P >P- PHOSPHINE 0.168 2.180 0.0 30.994 26 B TRIGONAL 0.034 1.980 0.0 11.009 27 B TETRAHEDRAL 0.034 1.980 0.0 11.009 28 H C=COH/AMIDE 0.015 0.900 0.0 1.008 29 C RADICAL 0.044 1.940 0.0 12.000 30 C+ CARBONIUM ION 0.044 1.940 1.0 12.000 31 Ge GERMANIUM 0.200 2.400 0.0 73.922 32 Sn TIN 0.270 2.550 0.0 117.902 33 Pb LEAD (IV) 0.340 2.700 0.0 207.977 34 Se SELENIUM 0.276 2.250 0.0 79.917 35 Te TELLURIUM 0.368 2.400 0.0 129.907 36 D DEUTERIUM 0.047 1.497 0.0 2.014 37 N -N= AZO,PYRIDINE 0.055 1.820 0.0 14.003 38 C CSP2 CYCPROPENE 0.044 1.940 0.0 12.000 39 N NSP3 (AMMONIUM) 0.055 1.820 1.0 14.003 40 N NSP2 (PYRROLE) 0.055 1.820 0.0 14.003 41 O OSP2 (FURAN) 0.050 1.740 0.0 15.995 42 S SSP2 (THIOPHENE) 0.202 2.110 0.0 31.972 43 N -N=N-O AZOXY 0.055 1.820 0.0 14.003 45 N AZIDE (CENTER-N) 0.055 1.820 0.0 14.003 46 N NO2 (NITRO) 0.055 1.820 0.0 14.003 47 O CARBOXILATE 0.050 1.740 -0.5 15.995 48 H AMMONIUM 0.015 0.900 0.0 1.008 49 O EPOXY 0.050 1.740 0.0 15.995 50 C BENZENE 0.044 1.940 0.0 12.000 Best wishes, ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Robert K. Szilagyi University of Veszprem METMOD FF Ph.D. student Dept. Org. Chem. L1 Email: szilagyi@almos.vein.hu Veszprem, H-8201 L2 | R1 Phone: +36-(88)-422022/395 Egyetem u. 10 >W=C< +36-(20)-461413 P.O.Box 158 L3 | R2 FAX: +36-(88)-427492 HUNGARY L4 http://mm1.vein.hu/ http://mm2.vein.hu/~isom ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ *************** All opinions are my own, NOT my employer's *************** ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From ajay@msi.com Tue Sep 2 16:21:48 1997 Received: from bioc1.msi.com for ajay@msi.com by www.ccl.net (8.8.3/950822.1) id QAA04808; Tue, 2 Sep 1997 16:08:00 -0400 (EDT) Received: by bioc1.msi.com (5.64/0.0) id AA20219; Tue, 2 Sep 97 13:08:01 -0700 Received: from iris87.msi.com(146.202.0.87) by bioc1.msi.com via smap (V2.0) id xma020217; Tue, 2 Sep 97 13:07:59 -0700 Received: from intel204 by iris87.msi.com via ESMTP (950413.SGI.8.6.12/930416.SGI) id NAA19149; Tue, 2 Sep 1997 13:07:26 -0700 Message-Id: <340C7281.AAE0C125@msi.com> Date: Tue, 02 Sep 1997 13:09:37 -0700 From: Ajay Shah Reply-To: ajay@msi.com Organization: Molecular Simulations Inc. X-Mailer: Mozilla 4.01 [en] (WinNT; I) Mime-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Activity Prediction and Database Search : Call for Papers X-Priority: 3 (Normal) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Papers are invited for the symposium : Activity Prediction and Database Searching: A Synergistic Approach. to be held at the ACS Meeting in Dallas, TX in March 1998. While the deadline for the submission of the abstracts is October 1997, I would like to get an estimate of the no. of speakers by the end of Wednesday, September 3, 1997. All you need to send for now is : 1. Name 2. Affiliation 3. Topic 4. E-mail address Here are some of the suggested sub-topics. You are welcome to submit the papers on the any additional related topic as well. 1. Integration of database searching and Quantitative Structure Activity Relationship 2. Synergy between pharmacophore/hypothesis generation and database search 3. Designing new hypothesis/pharmacophores based on database searches 4. Topological, sub-structure based database searches and QSAR 5. Shape based database searches Please send all responses to : ajay@msi.com -- Ajay Shah, Ph.D. Molecular Simulations,Inc WWW : http://www.msi.com ajay@msi.com (619) 546-5553 From ccl@www.ccl.net Tue Sep 2 17:21:39 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id QAA04966; Tue, 2 Sep 1997 16:24:23 -0400 (EDT) Received: from plato.chem.iupui.edu for morreale@chem.iupui.edu by bedrock.ccl.net (8.8.6/950822.1) id QAA17631; Tue, 2 Sep 1997 16:24:13 -0400 (EDT) Received: from localhost by plato.chem.iupui.edu (940816.SGI.8.6.9/MSU-2.04) id UAA17080; Tue, 2 Sep 1997 20:43:51 GMT Date: Tue, 2 Sep 1997 15:43:51 -0500 (EST) From: Antonio Morreale To: chemistry@ccl.net Subject: Cremer-Pople Puckering Parameters Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers: I would like to know if someone knows where to find a subroutine (C or FORTRAN) to calculate the Cremer-Pople Puckering Parameters given a set of coordinates. Thanks. Antonio Morreale From ccl@www.ccl.net Tue Sep 2 03:28:10 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id DAA01080; Tue, 2 Sep 1997 03:10:26 -0400 (EDT) Received: from serv.coffey.com for pstortz@coffey.com by bedrock.ccl.net (8.8.6/950822.1) id DAA13128; Tue, 2 Sep 1997 03:10:23 -0400 (EDT) Received: from 204.248.96.16 (port6.coffey.com [204.248.96.16]) by serv.coffey.com (8.8.5/8.8.5) with SMTP id BAA26618; Tue, 2 Sep 1997 01:11:04 -0600 Message-ID: <340B5A7A.67CA@coffey.com> Date: Tue, 02 Sep 1997 01:14:52 +0100 From: phil stortz Reply-To: pstortz@coffey.com X-Mailer: Mozilla 3.0Gold (Macintosh; I; 68K) MIME-Version: 1.0 To: Mark Thompson CC: chemistry@ccl.net Subject: Re: CCL:Request: PC programs. References: <199708251840.LAA14485@saul5.u.washington.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit try this out, the interface is ugly but it should work: http://www.msg.ameslab.gov/GAMESS/GAMESS.html they have several versions for various machines Mark Thompson wrote: > > Are there any free or low-cost programs > for Win95/NT that will calculate: > optimized geometries (AM1, PM3, etc), > electronic spectra (INDO/s, etc.), > molecular mechanics (optimized geom, md). > > Any information would be appreciated and > will be summarized. > > Thanks. > > --- > Administrivia: This message is automatically appended by the mail exploder: > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > --- -- "Privacy permits you to be yourself." (even in neo-fascist pc amerika) From johnL@proteus.co.uk Tue Sep 2 05:33:52 1997 Received: from petersgate.proteus.co.uk for johnL@proteus.co.uk by www.ccl.net (8.8.3/950822.1) id FAA01731; Tue, 2 Sep 1997 05:07:26 -0400 (EDT) Received: from Icthus.proteus.co.uk (Icthus [193.115.24.114]) by petersgate.proteus.co.uk (8.6.12/8.6.6) with ESMTP id JAA09275 for ; Tue, 2 Sep 1997 09:45:48 GMT From: "John Liebeschuetz" Message-Id: <9709021018.ZM22065@Shiloh> Date: Tue, 2 Sep 1997 10:18:16 +0100 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: CCL: Electronic Parameters for substituted napthyl Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCLers, I have been developing a QSAR for a series of analogues containing a substituted phenyl and I find that sigma_m/sigma_p contribute robustly to the final model. Now I want to repeat the exercise with a related series of substituted napthyl analogues. Does anyone know of references or a database which contains lists of substituent sigma values appropriate to the various possible substituent points on a 1- or 2-napthyl group ? Alternatively, can anyone tell me how to estimate these sigma values from QM calcs. ? Thanks in advance. I will be happy to summarise for the list. John -- John W. Liebeschuetz Ph.D. | johnl@proteus.co.uk Proteus Molecular Design Ltd. | Proteus House, | Tel: +44 (0)1625 500555 Lyme Green Business Park, | Fax: +44 (0)1625 500666 Macclesfield SK11 0JL, UK. | From ccl@www.ccl.net Tue Sep 2 14:21:44 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id NAA04313; Tue, 2 Sep 1997 13:34:48 -0400 (EDT) Received: from theory.tc.cornell.edu for cal@tc.cornell.edu by bedrock.ccl.net (8.8.6/950822.1) id NAA18472; Tue, 2 Sep 1997 13:34:46 -0400 (EDT) Received: from [128.84.181.30] (PANTHER.TC.CORNELL.EDU [128.84.181.30]) by theory.tc.cornell.edu (8.8.4/8.8.3/CTC-1.0) with SMTP id NAA40348; Tue, 2 Sep 1997 13:34:40 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 2 Sep 1997 13:35:20 -0400 To: chemistry@ccl.net, listproc@msi.com, DIBUG@comp.bioz.unibas.ch, charmm-bbs-request@emperor.harvard.edu, chem-com@mailbase.ac.uk From: cal@TC.Cornell.EDU (Linda Callahan) Subject: Please Post-Symposium on Structural Biology Cc: cal@TC.Cornell.EDU The Cornell Theory Center (CTC) announces its fifth annual symposium for biomedical scientists, which will be held on October 7 and 8 on the Cornell campus. The symposium will highlight leading research being done in the field of structural biology. We are also soliciting poster presentations. The Symposium on Structural Biology is funded by the National Center for Research Resources at the National Institutes of Health as part of CTC's Parallel Processing Resource for Biomedical Scientists. Registration form can be found at http://www.tc.cornell.edu/Events/Structural.Biology.97/index.html or contact Donna Smith - donna@tc.cornell.edu. Early hotel reservations are strongly encouraged. ___________________PROGRAM__________________ Symposium on Structural Biology Conference Room, Biotechnology Building Harold Scheraga, Cornell University, Moderator Tuesday, October 7 8:30 am - Welcome - Harold Scheraga 8:45 - Protein Structure Modeling in Genomics Andrej Sali, Rockefeller University 9:45 - A Simplest Model for Protein Dynamics Robert Jernigan, National Institutes of Health 10:45 - Break 11:00 - Self-Assembly of Model Surfactants and Proteins by Monte Carlo Simulations Thanassis Panagiotopoulos, Cornell University 12:00 - Lunch on your own 2:00 - Assembly of Protein Structure from Sparse Experimental Data: An Efficient Monte Carlo Algorithm Andrej Kolinski, Scripps Research Institute 3:00 - On the Initial Photochemical Event in Photosynthesis: a Theorist's View Michael Zerner, University of Florida 4:00 - Video Theatre Richard Gillilan, Cornell Theory Center 5:00 Reception and Poster Session Wednesday, October 8 8:30 Applying Monte Carlo Methods to the Problem of Protein Titration Paul Beroza, Scripps Research Institute 9:30 "Fast" Events in Protein Folding William Eaton, National Institutes of Health 10:30 Exploring the Energy Landscapes of Folding Proteins Peter Wolynes, University of Illinois 11:30 Adjourn From ccl@www.ccl.net Tue Sep 2 16:21:40 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id PAA04750; Tue, 2 Sep 1997 15:38:22 -0400 (EDT) Received: from admiral.umsl.edu for wwelsh@jinx.umsl.edu by bedrock.ccl.net (8.8.6/950822.1) id PAA09561; Tue, 2 Sep 1997 15:38:19 -0400 (EDT) Received: from chewwels.umsl.edu (chewwels.umsl.edu [134.124.105.177]) by admiral.umsl.edu (8.8.5/8.7.2) with SMTP id OAA23798 for ; Tue, 2 Sep 1997 14:38:18 -0500 (CDT) Message-Id: <3.0.1.32.19970902143731.0073f0d8@jinx.umsl.edu> X-Sender: wwelsh@jinx.umsl.edu X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Tue, 02 Sep 1997 14:37:31 -0600 To: chemistry@ccl.net From: William Welsh Subject: Electron affinity of N2O Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Netters, >Can someone tell me the experimental value for the electron affinity >of N2O? > >Many thanks, > Bill Welsh Dept of Chemistry & Center for Molecular Electronics University of Missouri-St. Louis