From ep7@dent.okayama-u.ac.jp Sat Sep 28 00:01:55 1996 Received: from deews1.dent.okayama-u.ac.jp for ep7@dent.okayama-u.ac.jp by www.ccl.net (8.7.5/950822.1) id XAA17892; Fri, 27 Sep 1996 23:09:00 -0400 (EDT) From: Received: from [150.46.140.80] (yobou2.dent.okayama-u.ac.jp) by deews1.dent.okayama-u.ac.jp (5.67+1.6W/6.4JAIN-1.1) id AA02982; Sat, 28 Sep 96 12:08:36 JST Message-Id: <9609280308.AA02982@deews1.dent.okayama-u.ac.jp> Date: Sat, 28 Sep 1996 12:16:17 +0900 To: Chemistry@www.ccl.net Subject: weekness for atomic cahrge using fitting to electrostatic potential methods Mime-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: Please teach me weekness for atomic cahrge using fitting to electrostatic potential methods. In particularly, please teach me paper about it. Thank you. ============================================================================ ===== Masao Masamura Okayama University Dental School Department of Preventive Dentistry Fax: 81-86-225-3724 e-mail: ep7@dent.okayama-u.ac.jp From MASONJS@rpr.rpna.com Sat Sep 28 00:09:43 1996 Received: from interlock.rpr.rpna.com for MASONJS@rpr.rpna.com by www.ccl.net (8.7.5/950822.1) id XAA18140; Fri, 27 Sep 1996 23:43:57 -0400 (EDT) Received: by interlock.rpr.rpna.com id AA12192 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Fri, 27 Sep 1996 23:43:58 -0400 Received: by interlock.rpr.rpna.com (Internal Mail Agent-2); Fri, 27 Sep 1996 23:43:58 -0400 Received: by interlock.rpr.rpna.com (Internal Mail Agent-1); Fri, 27 Sep 1996 23:43:58 -0400 Mr-Received: by mta FWVX01; Relayed; Fri, 27 Sep 1996 23:30:47 -0400 Alternate-Recipient: prohibited Disclose-Recipients: prohibited Date: Fri, 27 Sep 1996 23:06:00 -0400 (EDT) From: "Jonathan S. MASON 610-454-3078" Subject: CCL: Diversity:Beilstein + Job opening To: CHEMISTRY@www.ccl.net Message-Id: <01I9ZPEJEOP2934WWZ@mr.fwvx03.com> Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: 7BIT Posting-Date: Fri, 27 Sep 1996 23:21:00 -0400 (EDT) Importance: normal Priority: normal X400-Mts-Identifier: [;74033272906991/1812087@FWCL01] A1-Type: MAIL Hop-Count: 1 We are planning to do some diversity etc analyses on the Beilstein database of chemical structures (~6 million) [ -> SMILES -> property analyses & -> 3D for 3 & 4 center pharmacophore analyses]. We would apppreciate any practical hints (and of course results) from anyone who has already tried this type of analysis. Jon Mason masonjs@rpr.rpna.com 1 610 454 3078 [3311 fax] Rhone Poulenc Rorer 500 Arcola Road (SW8), Collegeville PA 19426 We also now have an opening in our Computer-Assisted Drug Design team. Please let anyone who may be interested know and ask them to phone/mail/fax me for more details, or send CV [we are looking for a Ph.D with experience in library design and/or genetic algorithm based CADD methods and/or homology modeling and/or structure based library design and analysis to join our enthusiastic team (4) in new lead generation / medicinal chemistry] From smori@chem.s.u-tokyo.ac.jp Sat Sep 28 00:58:21 1996 Received: from utsc.s.u-tokyo.ac.jp for smori@chem.s.u-tokyo.ac.jp by www.ccl.net (8.7.5/950822.1) id AAA19203; Sat, 28 Sep 1996 00:38:56 -0400 (EDT) Received: from [133.11.6.112] (smori.chem.s.u-tokyo.ac.jp [133.11.6.112]) by utsc.s.u-tokyo.ac.jp (8.7.6+2.6Wbeta7/3.4W2) with SMTP id NAA25997; Sat, 28 Sep 1996 13:37:08 +0900 (JST) Message-Id: <199609280437.NAA25997@utsc.s.u-tokyo.ac.jp> X-Sender: smori@utsc3.chem.s.u-tokyo.ac.jp X-Mailer: Macintosh Eudora Pro Version 2.1.4-J Mime-Version: 1.0 Content-Type: text/plain; charset="ISO-2022-JP" Date: Sat, 28 Sep 1996 13:41:40 +0900 To: Bill.King@anu.edu.au, chemistry@www.ccl.net From: smori@chem.s.u-tokyo.ac.jp (Seiji Mori) Subject: Re: CCL:G:CORRECTION Problem with Gaussian PM3 Mg parameters. At 5:47 PM 96.9.27, Bill King wrote: > Sorry, The input file in my previous message wa in correct! I > have made the correction below. I have replaced "RHF/6-31G" with PM3 > > Sorry for the goof... You are right, in our machine, this problem was also found. Seiji Mori #################################################### Seiji Mori Graduate student Lab. of Physical Organic Chemistry Department of Chemistry The University of Tokyo Hongo 7-3-1, Bunkyou-ku, Tokyo 113, JAPAN. email:smori@utsc.s.u-tokyo.ac.jp smori@utsc3.chem.s.u-tokyo.ac.jp --- http://www.chem.s.u-tokyo.ac.jp/Students/smori.html #################################################### From noy@einstein.sc.mahidol.ac.th Sat Sep 28 05:58:19 1996 Received: from einstein.sc.mahidol.ac.th for noy@einstein.sc.mahidol.ac.th by www.ccl.net (8.7.5/950822.1) id FAA20550; Sat, 28 Sep 1996 05:18:10 -0400 (EDT) Received: (from noy@localhost) by einstein.sc.mahidol.ac.th (8.7.4/8.7.3) id QAA12104 for chemistry@www.ccl.net; Sat, 28 Sep 1996 16:08:36 -0700 From: "Dr. Teerakiat Kerdcharoen" Message-Id: <199609282308.QAA12104@einstein.sc.mahidol.ac.th> Subject: CCL: SIBIQ To: chemistry@www.ccl.net Date: Sat, 28 Sep 1996 16:08:36 -0700 (GMT+7) In-Reply-To: <01I9YZQLG9ZM90N0T2@edinboro.edu> from "Dr. Paul Edwards" at Sep 27, 96 11:28:09 am Content-Type: text > I'm trying to find a program for doing Semi-Empirical > Molecular Orbital calculations called SIBIQ. I've > done Yahoo and Lycos searches and all the leads point > toward an FTP address which no longer exists. > > Does anyone know where it can be found or have a copy > they'd be willing to share? Please use Webcrawler search engine, http://webcrawler.com/ and you will find an index page of chemistry software and SIBIQ is there. http://hackberry.chem.niu.edu/ChemistrySoftware.html bye, Noy ---------------------------------------------------------------------------- Teerakiat Kerdcharoen, Ph.D. Profession: Lecturer and Information Technology Consultant Address: Department of Physics, Mahidol University, Bangkok 10400 Phone: 2461360, 2460063 ext. 5605 FAX 2461381 Cellular: 01-4906089 E-mail: noy@einstein.sc.mahidol.ac.th, noy@atc.atccu.chula.ac.th Homepage: http://einstein.sc.mahidol.ac.th/noy/ Research: Computer Aided Molecular Design (CAMD) ----------------------------------------------------------------------------- From boufer@cennas.nhmfl.gov Sat Sep 28 12:58:24 1996 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.7.5/950822.1) id MAA21454; Sat, 28 Sep 1996 12:44:41 -0400 (EDT) Received: (from boufer@localhost) by cennas.nhmfl.gov (8.7.5/8.7.3) id MAA27758 for chemistry@www.ccl.net; Sat, 28 Sep 1996 12:44:41 -0400 (EDT) From: Ahmed Bouferguene Message-Id: <199609281644.MAA27758@cennas.nhmfl.gov> Subject: Simple hartree fock procedure To: chemistry@www.ccl.net Date: Sat, 28 Sep 1996 12:44:41 -0400 (EDT) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear netters, I would be very gratefull if you can give me the node-address from which I could get a Hartree Fock procedure (even elementary one). Thanks in advance. Ahmed boufer@cennas.nhmfl.gov From U54632@UICVM.CC.UIC.EDU Sat Sep 28 16:58:26 1996 Received: from phem3 for U54632@UICVM.CC.UIC.EDU by www.ccl.net (8.7.5/950822.1) id QAA22367; Sat, 28 Sep 1996 16:16:39 -0400 (EDT) Received: from UICVM.CC.UIC.EDU (MAILER@UICVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01IA0O7TD5E88WWK7U@phem3.acs.ohio-state.edu>; Sat, 28 Sep 1996 16:16:34 EDT Received: from UICVM (NJE origin U54632@UICVM) by UICVM.CC.UIC.EDU (LMail V1.2a/1.8a) with BSMTP id 7412; Sat, 28 Sep 1996 15:16:20 -0500 Date: Sat, 28 Sep 1996 14:55:18 -0500 (CDT) From: U54632%UICVM.BITNET@phem3.acs.ohio-state.edu Subject: MM2 parameters To: chemistry@www.ccl.net Message-id: <01IA0O7TDF1E8WWK7U@phem3.acs.ohio-state.edu> X-Envelope-to: chemistry@www.ccl.net Content-transfer-encoding: 7BIT Hi! I would like to have MM2 torsion parameters (i.e. v1,v2, & v3 values) for the following bonds: Csp2 - Csp3 - Csp - Csp Osp3 - Csp3 - Csp - Csp Csp3 - Csp - Csp - Csp2 Csp2 - Csp2 - Csp - Csp Osp3 - Csp2 - Csp - Csp Csp2 - Osp3 - Csp2 - Csp These bonds are from the following moiety in the molecule: R-Csp-Csp-Csp3-Furan I'd like to be directed to the appropriate reference or have the v1,v2 & v3 values. Any help would be appreciated very much. Thanks in advance, sincerely, Chaya Duraiswami Email: Cdurai1@uic.edu