From mao@csb0.IPC.PKU.EDU.CN Mon Aug 4 05:15:24 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 EAA19490; Mon, 4 Aug 1997 04:20:44 -0400 (EDT) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA21628; Mon, 4 Aug 97 16:20:16 -0700 Date: Mon, 4 Aug 1997 16:20:15 -0700 (PDT) From: Fenglou Mao To: "CHEMISTRY@www.ccl.net" Subject: WHATIF Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, If someone know how to get software "WHATIF",which is a packge to take statistics of different aminoacid numbers of proteins,please tell me how to do it. Any reply is welcome. I will summary valuable replys to CCL for netters to share it. Thanks. Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Peking University BeiJing P.R.China Tel:86-10-62751490 Fax:86-10-62751725 From Geoffrey@averell.umh.ac.be Mon Aug 4 09:15:28 1997 Received: from averell.umh.ac.be for Geoffrey@averell.umh.ac.be by www.ccl.net (8.8.3/950822.1) id IAA20185; Mon, 4 Aug 1997 08:44:19 -0400 (EDT) From: Received: by averell.umh.ac.be (AIX 4.1/UCB 5.64/4.03) id AA24844; Mon, 4 Aug 1997 14:44:06 +0200 Message-Id: <9708041244.AA24844@averell.umh.ac.be> Subject: Zindo parameters To: chemistry@www.ccl.net (CCL Computational Chemistry List) Date: Mon, 4 Aug 1997 14:44:06 +0100 (DFT) X-Mailer: ELM [version 2.4 PL0] Content-Type: text Dear CCl'ers, I'm looking for some references about the parametrization about Zindo. I know that the initial parametrization dates from the article of Kirchner and Zerner, J. Am. Chem. Soc., 102, 589 (1980). Anyway, I heard that it exists some new parametrizations that seems to be more suitable that the one by defaults for Zindo. Is this the case ? If yes, would it be possible to have the references of these works? I will summarize the replies. Thank you very much for your help. Geoffrey Pourtois. ============================================ Geoffrey Pourtois, PhD student - Assistant e-mail : Geoffrey@averell.umh.ac.be tel : +32 65 37 3363 fax : +32 65 37 3366 http://morris.umh.ac.be/ ============================================ From stoutepf@carbon.dmpc.com Mon Aug 4 10:15:32 1997 Received: from gatekeeper.es.dupont.com for stoutepf@carbon.dmpc.com by www.ccl.net (8.8.3/950822.1) id JAA20359; Mon, 4 Aug 1997 09:17:33 -0400 (EDT) Received: by gatekeeper.es.dupont.com; id JAA23959; Mon, 4 Aug 1997 09:16:14 -0400 Received: by esds01.es.dupont.com; id AA28959; Mon, 4 Aug 97 09:16:12 -0400 Received: from [158.117.170.103] (esm170103.dmpc.com [158.117.170.103])by carbon.dmpc.com (8.8.5/8.8.5) with ESMTP id JAA01305;Mon, 4 Aug 1997 09:16:11 -0400 (EDT) Message-Id: In-Reply-To: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" X-Organization: The DuPont Merck Pharmaceutical Company X-Mailer: Eudora Pro 3.1 for Macintosh Date: Mon, 4 Aug 1997 09:16:05 -0400 To: Fenglou Mao From: Pieter Stouten Subject: Re: CCL:WHATIF Cc: chemistry@www.ccl.net On 97/08/04 at 16:20 -0700, Fenglou Mao wrote: >If someone know how to get software "WHATIF",which is a packge to >take statistics of different aminoacid numbers of proteins,please tell me >how to do it. > For information on WHATIF and how to obtain it, just send mail to the author Gert Vriend at gert.vriend@embl-heidelberg.de. -- Pieter Stouten || The internet is Computer Aided Drug Design Group || The DuPont Merck Pharmaceutical Company || full...Go away! P.O. Box 80500, Wilmington, DE 19880-0500 || Phone: +1 (302) 695 3515 || -- Fax: +1 (302) 695 9090 || Internet: stoutepf@carbon.dmpc.com || Dogbert Web: http://www.halcyon.com/stouten/ || From tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de Mon Aug 4 11:15:27 1997 Received: from ns.DKFZ-Heidelberg.de for tajkhors@mbp-sgi7.inet.dkfz-heidelberg.de by www.ccl.net (8.8.3/950822.1) id LAA21070; Mon, 4 Aug 1997 11:13:26 -0400 (EDT) Received: from mbp-sgi7.inet.dkfz-heidelberg.de (mbp-sgi7.inet.dkfz-heidelberg.de [193.174.48.96]) by ns.DKFZ-Heidelberg.de (8.7.3/DKFZ-8.6.4) with ESMTP id RAA05856 for ; Mon, 4 Aug 1997 17:12:54 +0200 (MET DST) Received: (tajkhors@localhost) by mbp-sgi7.inet.dkfz-heidelberg.de (940816.SGI.8.6.9/DKFZ-8.6.4) id RAA05641 for chemistry@www.ccl.net; Mon, 4 Aug 1997 17:06:30 +0200 From: "Emadeddin Tajkhorshid" Message-Id: <9708041706.ZM5639@mbp-sgi7.inet.dkfz-heidelberg.de> Date: Mon, 4 Aug 1997 17:06:30 -0600 Reply-To: E.Tajkhorshid@DKFZ-Heidelberg.de X-Mailer: Z-Mail (3.2.0 26oct94 MediaMail) To: chemistry@www.ccl.net (Computational Chemistry List) Subject: M3 (ant)agonists???? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Dear CCL VERY SHORT!!! Looking for any chemical info. about agonists/antagonists of M3 muscarinic receptors. Thanx -- Emad ********************************************************************* E. Tajkhorshid German Cancer Research Center; DKFZ Tel: +49 6221 42 2339 Dept. Molecular Biophysics (0810) FAX: +49 6221 42 2333 P.O.Box 101949 69009 Heidelberg, FRG Email: E.Tajkhorshid@DKFZ-Heidelberg.de ********************************************************************* * "Never express yourself more clearly than you think." -Niels Bohr * ********************************************************************* From laidig@pg.com Mon Aug 4 11:21:51 1997 Received: from oldspice.pg.com for laidig@pg.com by www.ccl.net (8.8.3/950822.1) id KAA20904; Mon, 4 Aug 1997 10:49:21 -0400 (EDT) Received: by oldspice.pg.com (8.6.11/8.6.9) id KAB27419 for <@oldspice.pg.com:chemistry@www.ccl.net>; Mon, 4 Aug 1997 10:51:38 -0400 Received: from morpheus (morpheus [137.176.2.89]) by pandora (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id KAA04971 for <@pandora.na.pg.com:chemistry@www.ccl.net>; Mon, 4 Aug 1997 10:43:09 -0400 Received: by morpheus (950413.SGI.8.6.12/930416.SGI.AUTO) id KAA27122; Mon, 4 Aug 1997 10:42:30 -0400 Date: Mon, 4 Aug 1997 10:42:30 -0400 From: laidig@pg.com (Bill Laidig) Message-Id: <9708041042.ZM27120@morpheus.na.pg.com> In-Reply-To: Pieter Stouten "CCL:WHATIF" (Aug 4, 9:16am) References: X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: SGI and Business Week Cc: laidig@morpheus.na.pg.com Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii All, Last week, there was a little traffic on this list about the lead article in the Aug. 4th Business Week "The Sad Saga of Silicon Graphics" including a letter from SGI sales containing their comments. Since our modeling group uses primarily SGI equipment, my management was concerned when they read this article (though we in the modeling are not). The upshot is that I am now trying to locate independent, very recent analyses, articles, etc. about SGI especially the financial health and long-term prognosis of the company. Any pointers to web or print information would be appreciated and I will summarize to the list. Thanks, Bill -- ****************************************************************************** * "Like jewels in a crown, the precious stones glittered in the queen's * * round metal hat." - Jack Handey * * * * Bill Laidig * * The Procter & Gamble Co. tel 513-627-2857 fax - 1233 * * Miami Valley Laboratories laidig@pg.com (preferred) * * P.O. Box 538707 wd_laidig@pg.com * * Cincinnati, OH 45253-8707 laidig@qtp.ufl.edu * ****************************************************************************** From gert@pharmazie.uni-wuerzburg.de Mon Aug 4 12:15:31 1997 Received: from wrzx07.rz.uni-wuerzburg.de for gert@pharmazie.uni-wuerzburg.de by www.ccl.net (8.8.3/950822.1) id LAA21450; Mon, 4 Aug 1997 11:57:32 -0400 (EDT) Received: from pserv.pharmazie.uni-wuerzburg.de (wpzx43.pharmazie.uni-wuerzburg.de [132.187.74.43]) by wrzx07.rz.uni-wuerzburg.de (8.8.5/8.8.5) with ESMTP id RAA06135 for ; Mon, 4 Aug 1997 17:57:28 +0200 (MET DST) Received: from tech13 (tech13.pharmazie.uni-wuerzburg.de) by pserv.pharmazie.uni-wuerzburg.de ($Revision: 1.36.108.11 $/uniwue-S-3.2) id AA022830247; Mon, 4 Aug 1997 17:57:27 +0200 Date: Mon, 4 Aug 1997 17:57:27 +0200 Message-Id: <199708041557.AA022830247@pserv.pharmazie.uni-wuerzburg.de> X-Sender: gert@pserv.pharmazie.uni-wuerzburg.de X-Mailer: Windows Eudora Version 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: gert@pharmazie.uni-wuerzburg.de (Gert Reinwald) Subject: enthalpy of solvation dear netters, I would like to calculate the enthalpy of solvation (of the transfer gaseous-water) with a semiempirical program. I am able to calculate the free energy of solvation with AMSOL, but a subdivision of the calculated energy into its enthalpic and entropic part is not possible. Therefore any pointers where to get a nice program to calculate only the enthalpy of solvation is welcome. Thanks a lot, gert