From unipune.ernet.in!gadre@iucaa.ernet.in Thu Jan 9 04:15:07 1997 Received: from sangam.ncst.ernet.in for unipune.ernet.in!gadre@iucaa.ernet.in by www.ccl.net (8.8.3/950822.1) id EAA06177; Thu, 9 Jan 1997 04:12:14 -0500 (EST) Received: (from root@localhost) by sangam.ncst.ernet.in (8.7.5) id OAA03986 for CHEMISTRY@www.ccl.net; Thu, 9 Jan 1997 14:46:53 +0530 (GMT+05:30) >Received: from unipune.ernet.in by iucaa (4.1/SMI-4.1) id AA20449; Thu, 9 Jan 97 14:41:23+050 Received: from iucaa by sangam.ncst.ernet.in; Thu, 9 Jan 1997 14:46 GMT Received: from unipune.ernet.in by iucaa (4.1/SMI-4.1) id AA20449; Thu, 9 Jan 97 14:41:23+050 Received: by unipune.ernet.in (5.0/SMI-SVR4.1.0) id AA15140; Thu, 9 Jan 1997 14:36:09 +0500 Date: Thu, 9 Jan 1997 14:36:09 +0500 From: gadre@unipune.ernet.in (Faculty) Message-Id: <9701091936.AA15140@unipune.ernet.in> To: CHEMISTRY@www.ccl.net Subject: Iso C- Iso G Cc: gadre@unipune.ernet.in Content-Type: text Status: R Dear Sirs : We are looking for works regarding theoretical investigations on isolated Iso-cytosine..Iso-guanine base pairs. Are these less stable or more compared to GC base pairs? Thank you very much. Shridhar Gadre Department of Chemistry University of Pune Pune-411 007 India. e-mail : gadre@parcom.ernet.in e-mail : gadre@unipune.ernet.in From ccl@www.ccl.net Thu Jan 9 21:15:14 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id UAA11796; Thu, 9 Jan 1997 20:19:35 -0500 (EST) Received: from meshsv81.tk.mesh.ad.jp for kanzaki@mxk.meshnet.or.jp by bedrock.ccl.net (8.8.3/950822.1) id UAA21265; Thu, 9 Jan 1997 20:19:32 -0500 (EST) Received: from yw56 (tkrz1DS27.stm.mesh.ad.jp [133.205.230.177]) by meshsv81.tk.mesh.ad.jp (8.8.4+2.7Wbeta4/3.5Wpl1-) with SMTP id KAA17035; Fri, 10 Jan 1997 10:19:32 +0900 (JST) Message-ID: <32D599BA.35B9@mxk.meshnet.or.jp> Date: Fri, 10 Jan 1997 10:22:02 +0900 From: kanzaki X-Mailer: Mozilla 3.0 [ja]C-KIT (Win95; I) MIME-Version: 1.0 To: chemistry@ccl.net, chemistry@ccl.net, chemistry@ccl.net CC: kanzaki@mxk.meshnet.or.jp Subject: difference between piperidine and piperazine Content-Type: text/plain; charset=iso-2022-jp Content-Transfer-Encoding: 7bit Dear Netters, Does anyone know the sterical and/or electrostatical differences between phenyl piperidine and phenyl piperadine. They are show very similar optimized structure optimized by MOPAC. But I observed that the affinity for some protein are changed if phenyl piperidine are substituted with phenyl piperazine in a compound. Thanks for any comments -- KANZAKI KOJI( Yoshitomi Pharmaceutical Industries, LTD ) 7-25 Koyata 3-chome, Iruma-shi, Saitama, 358, JAPAN e-mail: kanzaki@mxk.meshnet.or.jp Fax: +81-429-63-3121 Phone: +81-429-64-1906 From usdccz73@ibmmail.com Mon Jan 13 14:16:10 1997 Received: from ibmmail.COM for usdccz73@ibmmail.com by www.ccl.net (8.8.3/950822.1) id NAA07519; Mon, 13 Jan 1997 13:54:16 -0500 (EST) From: Message-Id: <199701131854.NAA07519@www.ccl.net> Received: from ibmmail by ibmmail.COM (IBM VM SMTP V2R3) with BSMTP id 1588; Mon, 13 Jan 97 13:54:02 EST Date: Mon, 13 Jan 1997 13:52:32 EST To: chemistry@www.ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Subject: Final Call for Papers, ACS Central Regioanl Meeting NOTE FROM: C. Peter Qian NITC EXPR CTR CO41B1 Dow Corning Corp. SUBJECT: Final Call for Papers, ACS Central Regioanl Meeting A symposium titled Computational Tools for Today's Chemist will be held at 29th ACS Central Regional meeting in Midland, Michigan, USA, during May 28-30, 1997. The topics include materials properties, drug design and method development using computational chemistry and molecular modeling tools. The organizers would like to focus on how the computational tools contribute to the successful applications in their research and development both in industries and academia. Abstracts with 200 to 300 words in standard ACS abstract format must be received by Friday, January 17, 1997. A standard ACS abstract form can be obtained by calling 1-800-227-5558 or by internet at http://www.acs.org/meetings/abstract/abinfo.html. You may send abstracts to Dr. Tyler B. Thompson by one of the following methods: e-mail acscrm@dow.com or conventional mail: 1801 Building The Dow Chemical Company Midland, MI 48674-1801 The following people have been accepted as the invited speakers for this symposium: Professor A. C. Balazs, U. of Pittsburgh; Professor W. A. Goddard, California Institute of Technology; Professor M. L. Mansfield, Michigan Molecular Institute. Please send questions regarding this session to: C. Peter Qian Process Engineering - CO41B1 Dow Corning Corporation Midland, MI 48686 usdccz73@ibmmail.com Tel: (517)496-6938 Fax (517)496-5121 C. Peter Qian NITC EXPR CTR, CO41B1, Dow Corning Corp. Midland, MI 48686-0994 usdccz73@ibmmail.com, Tel. (517)496-6938, Fax (517)496-5121 From soriano+@pitt.edu Mon Jan 13 21:16:16 1997 Received: from post-ofc01.srv.cis.pitt.edu for soriano+@pitt.edu by www.ccl.net (8.8.3/950822.1) id UAA10781; Mon, 13 Jan 1997 20:30:38 -0500 (EST) Received: from unixs3.cis.pitt.edu (soriano@unixs3.cis.pitt.edu [136.142.185.54]) by post-ofc01.srv.cis.pitt.edu with SMTP (8.8.4/cispo-2.0.1.7) ID ; Mon, 13 Jan 1997 20:20:57 -0500 (EST) Date: Mon, 13 Jan 1997 20:20:56 -0500 (EST) From: David Soriano X-Sender: soriano@unixs3.cis.pitt.edu To: "Suzanne W. Slayden" cc: CCL mailing list Subject: Re: CCL:Molecular energy data In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Suzanne. Tripos has a nice listing of references you might be interested in. Their tutorial concerning, "Alchemy 2000", has the listing in the back. Hope this helps! Regards, Dave Soriano Ph.D. Pitt's Bradford campus in Pa. From bonvoisi@cemes.fr Tue Jan 14 10:16:22 1997 Received: from oceane.cict.fr for bonvoisi@cemes.fr by www.ccl.net (8.8.3/950822.1) id JAA15655; Tue, 14 Jan 1997 09:19:16 -0500 (EST) Received: from cemes.cemes.fr (cemes.cemes.fr [192.93.13.1]) by oceane.cict.fr (8.8.3/8.7.4) with ESMTP id PAA23997 for ; Tue, 14 Jan 1997 15:19:01 +0100 (MET) Received: by cemes.cemes.fr; Tue, 14 Jan 1997 15:17:09 +0100 (GMT+0100) From: bonvoisi@cemes.fr (Bonvoisin Jacques) Message-Id: <199701141417.PAA06830@cemes.cemes.fr> Subject: hyperpolarizability To: chemistry@www.ccl.net Date: Tue, 14 Jan 1997 15:17:07 +0100 (GMT+0100) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Netters, Is anybody aware of hyperpolarizability calculations on organic molecules using various semiempirical method as AM1/MOPAC93 and ZINDO ? and if possible of course a comparaison of these different methods. References will be welcome... Thank you Jacques -- +----------------------------------------------------------------+ | Dr. Jacques BONVOISIN | | CEMES Tel : (33) (0)5 62 25 78 52 | | 29 , rue Jeanne Marvig Fax : (33) (0)5 62 25 79 99 | | F-31055 Toulouse Cedex Email: bonvoisi@cemes.fr | +----------------------------------------------------------------+ From hinsen@lmspc2.ibs.fr Tue Jan 14 11:16:24 1997 Received: from ibs.ibs.fr for hinsen@lmspc2.ibs.fr by www.ccl.net (8.8.3/950822.1) id KAA16467; Tue, 14 Jan 1997 10:21:59 -0500 (EST) Received: from lmspc2.ibs.fr (hinsen@lmspc2.ibs.fr [192.134.36.142]) by ibs.ibs.fr (8.6.12/8.6.12) with ESMTP id QAA20927; Tue, 14 Jan 1997 16:22:50 +0100 Received: (from hinsen@localhost) by lmspc2.ibs.fr (8.8.4/8.8.4) id QAA12503; Tue, 14 Jan 1997 16:20:15 +0100 Date: Tue, 14 Jan 1997 16:20:15 +0100 Message-Id: <199701141520.QAA12503@lmspc2.ibs.fr> From: Konrad Hinsen To: chemistry@www.ccl.net Subject: Monte-Carlo calculations on proteins Dear Netters, I am looking for references to applications of Monte-Carlo methods to proteins. Every contribution is appreciated, and of course I'll provide a summary. -- ------------------------------------------------------------------------------- Konrad Hinsen | E-Mail: hinsen@ibs.ibs.fr Laboratoire de Dynamique Moleculaire | Tel.: +33-4.76.88.99.28 Institut de Biologie Structurale | Fax: +33-4.76.88.54.94 41, av. des Martyrs | Deutsch/Esperanto/English/ 38027 Grenoble Cedex 1, France | Nederlands/Francais ------------------------------------------------------------------------------- From msj@fskru5.hre.hydro.com Tue Jan 14 11:24:42 1997 Received: from fskru5.hre.hydro.com for msj@fskru5.hre.hydro.com by www.ccl.net (8.8.3/950822.1) id JAA15759; Tue, 14 Jan 1997 09:34:44 -0500 (EST) Received: by fskru5.hre.hydro.com (950413.SGI.8.6.12/930416.SGI.AUTO) for chemistry@www.ccl.net id GAA14671; Tue, 14 Jan 1997 06:31:35 -0800 From: "Merethe Sjovoll" Message-Id: <9701140631.ZM14669@fskru5.hre.hydro.com> Date: Tue, 14 Jan 1997 06:31:35 -0800 Reply-To: Merethe.Sjovoll@hre.hydro.com X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: Elastic moduli for ammonium nitrate Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear all, does anybody know of a publication on the elastic moduli (elasticity constants, compressibility) of ammonium nitrate (NH4+)(NO3-) ? Best wishes -- ******************************************************** Merethe Sjovoll * * Scientist * * Norsk Hydro a.s Research Center * * * * P.O.Box 2560 * HYDRO * N-3901 Porsgrunn, * RESEARCH * Norway * * * ((( * email: Merethe.Sjovoll@hre.hydro.com * (=====) * Phone:+47 35 56 48 97 * * Fax :+47 35 56 36 86 * * ******************************************************** From smb@smb.chem.niu.edu Tue Jan 14 13:16:24 1997 Received: from mp.cs.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.8.3/950822.1) id MAA18067; Tue, 14 Jan 1997 12:46:06 -0500 (EST) Received: from cz2.chem.niu.edu by mp.cs.niu.edu with SMTP id AA20517 (5.67b/IDA-1.5 for <@mp.cs.niu.edu.chem.niu.edu:CHEMISTRY@www.ccl.net>); Tue, 14 Jan 1997 11:46:07 -0600 Received: from cz.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 AA03373; Tue, 14 Jan 97 11:43:28 -0600 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA15661; Tue, 14 Jan 97 11:52:36 -0600 Received: by smb.chem.niu.edu (940816.SGI.8.6.9/940406.SGI) for CHEMISTRY@www.ccl.net id LAA24814; Tue, 14 Jan 1997 11:43:10 -0600 Date: Tue, 14 Jan 1997 11:43:10 -0600 From: smb@smb.chem.niu.edu (Steven Bachrach) Message-Id: <199701141743.LAA24814@smb.chem.niu.edu> To: CHEMISTRY@www.ccl.net Subject: Proceedings of ECCC-2 Now Online The Second Electronic Computational Chemistry Conference was held in November 1995 on the Internet. The Proceedings of this conference have recently been published in the Journal of Molecular Structure (THEOCHEM) vol 368. In addition, Elsevier has placed the entire contents of the proceedings on the web and these are available at no charge. The Proccedings can be obtained at http://www.elsevier.nl/locate/eccc2 Please note that the online version contains enhancements upon the printed versions, including hyperactive molecules, color graphics, and video. Steven Bachrach Guest Editor for the special issue of Theochem 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 d3g359@fido.pnl.gov Tue Jan 14 16:16:25 1997 Received: from pnl.gov for d3g359@fido.pnl.gov by www.ccl.net (8.8.3/950822.1) id QAA19112; Tue, 14 Jan 1997 16:08:12 -0500 (EST) Received: from fido.pnl.gov by pnl.gov (PMDF V4.3-13 #6012) id <01IE7D37CIPS8Y7GZK@pnl.gov>; Tue, 14 Jan 1997 13:07:53 -0800 (PST) Received: by fido.pnl.gov (951211.SGI.8.6.12.PATCH1042/951211.SGI.AUTO) for CHEMISTRY@www.ccl.net id NAA29694; Tue, 14 Jan 1997 13:06:29 -0800 Date: Tue, 14 Jan 1997 13:06:29 -0800 From: d3g359@fido.pnl.gov (John Nicholas) Subject: optimizer for basis sets To: CHEMISTRY@www.ccl.net Message-id: <199701142106.NAA29694@fido.pnl.gov> Content-transfer-encoding: 7BIT Hi, I sent this out before with no response. Just hoping to catch something this time. Does anyone have a "shell" that can be used with G94 to optimize basis sets? Thanks, John ------------------------------------------------------------------------------ John Nicholas Office: (509) 375-6559 Senior Research Scientist FAX: (509) 375-6631 Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Mailstop K1-96 Richland, WA 99352 ------------------------------------------------------------------------------ From 9610538n@Lv.Levels.Unisa.Edu.Au Tue Jan 14 20:16:27 1997 Received: from Ladyhawk.Levels.UniSA.Edu.Au for 9610538n@Lv.Levels.Unisa.Edu.Au by www.ccl.net (8.8.3/950822.1) id TAA19919; Tue, 14 Jan 1997 19:39:35 -0500 (EST) Received: from IWR204578.Levels.UniSA.Edu.Au ("port 1036"@IWR204578.Levels.UniSA.Edu.Au) by Levels.UniSA.Edu.Au (PMDF V5.0-7 #20435) id <01IE8N58G6TUA8C1VH@Levels.UniSA.Edu.Au> for chemistry@www.ccl.net; Wed, 15 Jan 1997 11:06:39 +0930 Received: by IWR204578.Levels.UniSA.Edu.Au with Microsoft Mail id <01BC02D3.2E396680@IWR204578.Levels.UniSA.Edu.Au>; Wed, 15 Jan 1997 10:59:29 +0930 Date: Wed, 15 Jan 1997 10:59:28 +0930 From: Terri Soar <9610538n@Lv.Levels.Unisa.Edu.Au> Subject: Dielectric constant? To: "'chemistry@www.ccl.net'" Message-id: <01BC02D3.2E396680@IWR204578.Levels.UniSA.Edu.Au> MIME-version: 1.0 Content-type: text/plain; charset="us-ascii" Content-transfer-encoding: quoted-printable To all CCLers, I am using MOPAC 93 to look at the heats of formation, etc. of some = simple inorganic molecules and am interested in using COSMO also. = However, the dielectric constant to use is a mystery. Does anybody have any idea of the dielectric constant of highly caustic = aluminate solutions? These are formed with, for example, 6M NaOH and = 4.4M Al metal where the resultant solution predominantly contains = Al(OH)4- ions (i.e. OH- ions in tetrahedral arrangement). Please note = that these solutions do not follow ideal solution trends in this ionic = concentration range! Any references for these or similar solutions (with highly concentrated = anion) would be great.=20 Thanks in advance. Terri. --------------------------------------------------------------- Terri Soar, PhD student Ian Wark Research Institute University of South Australia The Levels, S.A. 5095 AUSTRALIA email. 9610538N@Lv.Levels.Unisa.Edu.Au tel. +61 8 8302 3709 fax. +61 8 8302 3683 ---------------------------------------------------------------