From Bernard.B.Pirard@GBJHA.zeneca.com Fri Nov 7 06:31:29 1997 Received: from bath.mail.pipex.net for Bernard.B.Pirard@GBJHA.zeneca.com by www.ccl.net (8.8.3/950822.1) id GAA10891; Fri, 7 Nov 1997 06:23:34 -0500 (EST) X400-Received: by mta bath.mail.pipex.net in /PRMD=pipex/ADMD=pipex/C=gb/; Relayed; Fri, 7 Nov 1997 11:22:04 +0000 X400-Received: by /PRMD=ZENECA/ADMD=PIPEX/C=GB/; Relayed; Fri, 7 Nov 1997 11:22:29 +0000 Date: Fri, 7 Nov 1997 11:22:29 +0000 X400-Originator: Bernard.B.Pirard@GBJHA.zeneca.com X400-Recipients: chemistry@www.ccl.net X400-MTS-Identifier: [/PRMD=ZENECA/ADMD=TMAILUK/C=GB/;971107112229] X400-Content-Type: P2-1984 (2) Content-Identifier: CSI NC V3.0 From: Pirard Bernard B Message-ID: <001CED36.MAI*/I=B/G=Bernard/S=Pirard/OU=GBJHA/PRMD=ZENECA/ADMD=PIPEX/C=GB/@MHS> To: cclq Subject: 3D profiles for proteins Summary MIME-version: 1.0 Content-type: multipart/mixed; boundary="68cD4K9CygOLNOagZLIFilrXqf6SzTX0" --68cD4K9CygOLNOagZLIFilrXqf6SzTX0 Content-type: text/plain; charset="us-ascii" [[ 3DPROF~1.TXT : 2886 in 3DPROF~1.TXT ]] --68cD4K9CygOLNOagZLIFilrXqf6SzTX0 Content-type: text/plain; charset="us-ascii" A few days ago, I posted a question on WEB sites with links to softwares for computing 3D-profiles of proteins. So find enclosed a summary of the replies I have got so far. Thanks to those who have replied. Bernard. On Wed, 5 Nov 1997, Pirard Bernard B wrote: > Dear colleagues, > I am currently looking for a WEB site with a link to a software > that computes 3D profiles for a protein. I will post a summary of > the replies. > Thanks in advance, > > Bernard Pirard, PhD > Computational Chemistry Group > ZENECA AGROCHEMICALS > Jealott's Hill Research Station > Bracknell Berks RG42 6EY > UK Dear Bernard, MSI has probably what you are looking for, have a look at http://www.msi.com/info/products/modules/Profiles-3D_page.html hope it helps Regards Bruno Manunza Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it Hi, Take a look at http://www.doe-mbi.ucla.edu/Services/Verify3D.html Yongxing Liu Department of Chemistry Wesleyan University Tel: 860-343-7330 From: Soaring Bear To: Pirard, Bernard B. Subject: CCL:3D profiles for protein models Date: 06 November 1997 23:21 I've got a variety of protein structure analysis links from my molecular biology and chem pages: http://ellington.pharm.arizona.edu/~bear/mbio.html http://ellington.pharm.arizona.edu/~bear/chem.html SOARING BEAR bear@pharmacy.arizona.edu O-topoisomerase Computational Medicinal Chemistry 5'*: :*.* Cancer Biochemistry & Drug Design |'*. .*'| | Protein & DNA Structural Biology | | *.,* | | | Pharmacognosy & Natural Dentistry 3'*.DNA helix| * http://ellington.pharm.arizona.edu/~bear '***' '**' --68cD4K9CygOLNOagZLIFilrXqf6SzTX0-- From turner@ocisgi28.unizh.ch Fri Nov 7 09:31:32 1997 Received: from ocisgi28.unizh.ch for turner@ocisgi28.unizh.ch by www.ccl.net (8.8.3/950822.1) id JAA11288; Fri, 7 Nov 1997 09:03:41 -0500 (EST) Received: from ocisgi28.unizh.ch (localhost [127.0.0.1]) by ocisgi28.unizh.ch (950413.SGI.8.6.12/950213.SGI.AUTOCF) via ESMTP id PAA08768; Fri, 7 Nov 1997 15:03:30 +0100 Sender: turner@ocisgi28.unizh.ch Message-ID: <34631FB2.7B5EE674@ocisgi28.unizh.ch> Date: Fri, 07 Nov 1997 15:03:30 +0100 From: Alexander J Turner Organization: OCI - University of Zurich X-Mailer: Mozilla 4.03 [en] (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: "CHEMISTRY@www.ccl.net" , u7k41@ugk.keele.ac.uk Subject: Good books on C++ Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi! Can anyone suggest any good books on C++, starting from C/FORTRAN. Or are there any turtorials on the WWW? Thanks for any help or suggestions. Alex -- ------------------------------------------------------------------- | Dr. Alexander J Turner | | | Universitaet Zuerich |Tel.: (41)-1-6354239 | | Organisch-Chemisches Institut|Fax: (41)-1-6356812 | | Winterthurerstrasse 190 | | | CH-8057 Zuerich |E-Mail: turner@ocisgi28.unizh.ch | | Switzerland | | ------------------------------------------------------------------- From mnolan@nmrc.ucc.ie Fri Nov 7 12:31:41 1997 Received: from bastion.nmrc.ucc.ie for mnolan@nmrc.ucc.ie by www.ccl.net (8.8.3/950822.1) id LAA12167; Fri, 7 Nov 1997 11:36:27 -0500 (EST) Received: from odessa.nmrc.ucc.ie (odessa.nmrc.ucc.ie [143.239.64.65]) by bastion.nmrc.ucc.ie (8.8.8/8.8.8) with ESMTP id QAA21075 for ; Fri, 7 Nov 1997 16:38:09 GMT From: mnolan@nmrc.ucc.ie (Michael Nolan) Message-Id: <199711071630.QAA05817@malaga.nmrc.ucc.ie> Subject: Chemistry adresses To: chemistry@www.ccl.net (ccl) Date: Fri, 7 Nov 1997 16:30:21 +0000 (GMT) X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Hi O great CCLers Does anyone have any FTP adresses, or know how to get them, for any interesting Comp. Chem. sites, outside of CCL. thanking you Michael *************************************************************************** Michael Nolan Wenn ich Daimler fahren will, Materials Group rufe ich ein Taxi an National Microelectronics Research Centre (German humor) Lee Maltings Prospect Row Cork IRELAND mnolan@nmrc.ucc.ie **************************************************************************** From elewars@alchemy.chem.utoronto.ca Fri Nov 7 13:31:34 1997 Received: from alchemy.chem.utoronto.ca for elewars@alchemy.chem.utoronto.ca by www.ccl.net (8.8.3/950822.1) id MAA12532; Fri, 7 Nov 1997 12:54:59 -0500 (EST) Received: (from elewars@localhost) by alchemy.chem.utoronto.ca (8.7.4/8.7.3) id MAA20034 for chemistry@www.ccl.net; Fri, 7 Nov 1997 12:54:54 -0500 (EST) Date: Fri, 7 Nov 1997 12:54:54 -0500 (EST) From: "E. Lewars" Message-Id: <199711071754.MAA20034@alchemy.chem.utoronto.ca> To: chemistry@www.ccl.net Subject: SLATER ORBITALS-THANKS AND A REQUEST Friday 1997 Nov 7 Thanks to all those who responded to my question about Slater orbitals; I will post a summary and an explanation in a couple days. One more request: if anyone has an extended Hueckel program and a couple minutes to spare, could he/she tell me what eigenvalues and eigenvectors it gives for H-He+ at an internuclear distance of 0.800 A (1.512 a.u.); at 0.774 A (1.463 a.u.) ? Unfortunately, most programs probably aren't parameterized for helium, in the mistaken belief that it can't form strong bonds. (I can do _ab initio_ calculations on this molecule; but I have a reason for wanting the extended Hueckel result). Thanks E. Lewars ==================== From sabrash@richmond.edu Fri Nov 7 14:31:34 1997 Received: from pinstripe.richmond.edu for sabrash@richmond.edu by www.ccl.net (8.8.3/950822.1) id OAA12864; Fri, 7 Nov 1997 14:13:31 -0500 (EST) Received: from [128.135.85.63] (photon.uchicago.edu [128.135.85.63]) by pinstripe.richmond.edu (8.8.5/8.7.3) with ESMTP id OAA26253 for ; Fri, 7 Nov 1997 14:13:12 -0500 (EST) X-Sender: sabrash@facstaff.richmond.edu Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Fri, 7 Nov 1997 13:13:42 -0600 To: CHEMISTRY@www.ccl.net From: sam abrash Subject: CCL: NH2 excited state basis sets Hi, I'm about to do a high level calculation on the vertical and adiabatic energies for the A <- X transition in NH2. I wonder if anyone has knowledge of appropriate basis sets for such a calculation. I know of the 1981 Buenker and Peyerimhoff basis set, and their 1989 basis set. Thanks in advance. Sam Abrash sabrash@richmond.edu From satyam@indigo2.chem.pitt.edu Fri Nov 7 16:31:43 1997 Received: from indigo2.chem.pitt.edu for satyam@indigo2.chem.pitt.edu by www.ccl.net (8.8.3/950822.1) id PAA13308; Fri, 7 Nov 1997 15:45:20 -0500 (EST) Received: by indigo2.chem.pitt.edu (920330.SGI/920502.SGI) for chemistry@www.ccl.net id AA23086; Fri, 7 Nov 97 15:45:04 -0500 Date: Fri, 7 Nov 1997 15:28:58 -0500 (EST) From: satyam Subject: Re: CCL:SLATER ORBITALS-THANKS AND A REQUEST To: "E. Lewars" Cc: chemistry@www.ccl.net In-Reply-To: <199711071754.MAA20034@alchemy.chem.utoronto.ca> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII A quick calculation using HYPERCHEM5.01 version gives the following result : H-He+ R=0.8 Ang R=0.774 Ang HOMO -25.8147 eV -25.8767 eV LUMO - 2.3698 eV - 1.2903 eV The results with Weighted Diffusion option gives the following HOMO -26.1629 eV -26.2390 LUMO - 0.9855 eV + 0.2135 Satyam On Fri, 7 Nov 1997, E. Lewars wrote: > Friday 1997 Nov 7 > > Thanks to all those who responded to my question about Slater orbitals; I will > post a summary and an explanation in a couple days. > > One more request: if anyone has an extended Hueckel program and a couple > minutes to spare, could he/she tell me what eigenvalues and eigenvectors it > gives for H-He+ at an internuclear distance of 0.800 A (1.512 a.u.); at 0.774 A > (1.463 a.u.) ? Unfortunately, most programs probably aren't parameterized > for helium, in the mistaken belief that it can't form strong bonds. > (I can do _ab initio_ calculations on this molecule; but I have a reason for > wanting the extended Hueckel result). > > Thanks > > E. Lewars ----------------------------------------------------- Dr. Satyam Priyadarshy 107D, Chevron, Department of Chemistry University of Pittsburgh, Pittsburgh, PA 15260, U.S.A Fon/Fax: +1-412-624-8200(Extn 1217or 8589) / 624-8552 email: satyam+@pitt.edu OR satyam@hathi.chem.pitt.edu -----------------------------------------------------