From polowin@hyper.hyper.com Tue Nov 26 10:06:26 1996 Received: from www.hyper.com for polowin@hyper.hyper.com by www.ccl.net (8.8.3/950822.1) id JAA24787; Tue, 26 Nov 1996 09:35:38 -0500 (EST) Received: from hyper.hyper.com (hyper.hyper.com [206.51.24.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id JAA08637; Tue, 26 Nov 1996 09:39:36 -0500 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:edanoff@unm.edu id AA18039; Tue, 26 Nov 96 09:39:21 -0500 Date: Tue, 26 Nov 96 09:39:21 -0500 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9611261439.AA18039@hyper.hyper.com> To: "Anatoli Korkin" , edanoff@unm.edu Subject: Re: CCL:G:Gaussian 94 Visualization Cc: chemistry@www.ccl.net > From: "Anatoli Korkin" > Date: Mon, 25 Nov 1996 23:30:53 -0500 > > It is easy problem. You do not need a special program, because "newzmat" > (read gaussian manual) can convert your z-matrix into pdb format. Hyperchem > can read it. You only need to change the extention "pdb" into "ent". > For some reasons pdb format files in Hyperchem have the extention "ent". They have that extension because that is the extension used in the Brookhaven Protein Data Bank itself. Your solution will probably work properly, but one must be careful if the structure includes standard PDB residues -- if atoms are missing from standard residues when a PDB file is read, HyperChem will attempt to add the missing atoms, using information from its residue templates. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/ From ccl@www.ccl.net Tue Nov 26 11:03:25 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id KAA25421; Tue, 26 Nov 1996 10:31:08 -0500 (EST) Received: from wugate.wustl.edu for gregory@ibc.wustl.edu by bedrock.ccl.net (8.8.3/950822.1) id KAA10365; Tue, 26 Nov 1996 10:31:08 -0500 (EST) Received: from ibc.wustl.edu (ibc.wustl.edu [128.252.122.174]) by wugate.wustl.edu (8.7.5/8.7.3) with SMTP id JAA10945; Tue, 26 Nov 1996 09:30:51 -0600 Received: by ibc.wustl.edu (SMI-8.6/SMI-SVR4) id JAA23197; Tue, 26 Nov 1996 09:30:47 -0600 Date: Tue, 26 Nov 1996 09:30:46 -0600 (CST) From: Gregory Nikiforovich To: chemistry@ccl.net cc: nobody@net.bio.net Subject: Conformational calculations for peptides Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all: One of the best approaches to conformational computations of peptides includes combination of a build-up protocol and the ECEPP force field (see Nikiforovich GV (1994) Int.J.Pept.Prot.Res.vol.44,pp. 513-531). For many years, we have developed a technology of calculations using this approach. The main advantages are that the user can handle a bunch of different conformers simultaneously ensuring rather comprehensive yet not random sampling of the conformational space. This technology is implemented in various pieces of software, allowing to select general strategy of build-up protocol in terms of sequences considered (i.e., start from VYVH to VYVHPF to RVYVHPF to DRVYVHPF - angiotensin II) and to push the button starting calculations. The results are the sets of low-energy backbone conformers with optimized spatial arrangements of side chains. We are considering possibility to assemble these various pieces into a single automatic program running under various computer systems, and to make it accessible to others. Now the question: would anybody be interested in such program? We do not want to waste our time and money on the "non-marketable" project. Thank you in advance for your response. Please e-mail it directly to my e-mail address. Your response will really help us. Gregory V. Nikiforovich Research Professor Phone (314) 362-1566 Center for Molecular Design FAX (314) 362-0234 Washington University E-mail address: Institute for Biomedical Computing gregory@ibc.wustl.edu Box 8036, 700 South Euclid Ave. St. Louis, MO 63110 From 100442.3156@CompuServe.COM Tue Nov 26 11:49:35 1996 Received: from hil-img-6.compuserve.com for 100442.3156@CompuServe.COM by www.ccl.net (8.8.3/950822.1) id LAA25980; Tue, 26 Nov 1996 11:40:58 -0500 (EST) Received: by hil-img-6.compuserve.com (8.6.10/5.950515) id LAA27009; Tue, 26 Nov 1996 11:40:26 -0500 Date: 26 Nov 96 11:34:20 EST From: Maschek <100442.3156@CompuServe.COM> To: Subject: PROMOTIONAL OFFER TO STUDENTS AND FACULTY Message-ID: <961126163419_100442.3156_BHG167-1@CompuServe.COM> PROMOTIONAL OFFER TO STUDENTS AND FACULTY : Tutorials in Computational Chemistry Due to strong requests from High Schools and from freshman chemistry students, Science Learning Ltd. will drop the prices for the ELECTRONIC VERSIONS of its 6 volume series of tutorials in computational chemistry, edited by Tim Clark. AS OF November 21 EACH TUTORIAL WILL BE AVAILABLE TO STUDENTS AND FACULTY FOR ONLY $ 9.90 This will allow even financially-strapped high school participants to aquire one or all volumes of the series. More info ? Free demo? Feel free to visit our Web Site at http://www.sciencelearn.com Heinz ----------- Dr. Heinz Hofmann Science Learning Ltd. heinz@sciencelearn.com ----------- From kirk_simmons@fmc.com Tue Nov 26 14:49:28 1996 Received: from igw.fmc.com for kirk_simmons@fmc.com by www.ccl.net (8.8.3/950822.1) id OAA26960; Tue, 26 Nov 1996 14:18:38 -0500 (EST) Message-Id: <199611261918.OAA26960@www.ccl.net> Received: by igw.fmc.com id AA14662 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Tue, 26 Nov 1996 13:18:17 -0600 Received: by igw.fmc.com (Internal Mail Agent-1); Tue, 26 Nov 1996 13:18:17 -0600 Mime-Version: 1.0 Date: Tue, 26 Nov 1996 14:07:52 -0600 From: kirk_simmons@fmc.com (KIRK SIMMONS) Subject: Subscribe To: CHEMISTRY@www.ccl.net Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Description: cc:Mail note part Subscribe Kirk_Simmons@fmc.com From ccl@www.ccl.net Tue Nov 26 17:49:30 1996 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id RAA28872; Tue, 26 Nov 1996 17:00:25 -0500 (EST) Received: from tlon.unq.edu.ar for seba@tlon.unq.edu.ar by bedrock.ccl.net (8.8.3/950822.1) id RAA21091; Tue, 26 Nov 1996 17:00:22 -0500 (EST) Received: from alien.unq.edu.ar (alien10.unq.edu.ar [170.210.73.80]) by tlon.unq.edu.ar (8.8.3/8.8.3) with SMTP id TAA03473 for ; Tue, 26 Nov 1996 19:03:26 -0300 Date: Tue, 26 Nov 1996 19:03:26 -0300 Message-Id: <199611262203.TAA03473@tlon.unq.edu.ar> X-Sender: seba@tlon.unq.edu.ar X-Mailer: Windows Eudora Versión 1.4.4 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: seba@tlon.unq.edu.ar (sebastian fernandez) Subject: telaxation time of ACF for methanol and acetone Content-Transfer-Encoding: 8bit Dear Srs. Does anybody know the relaxation times of velocities autocorrelation functions of the center of mass for pure methanol and pure acetone? Thanks in advance. Sebastian Fernandez Alberti Centro de Estudios e Investigaciones Univ. Nacional de Quilmes Saenz Pena 180, 1876 Bernal, Prov. Buenos Aires Argentina