From seabra@NPD.UFPE.BR Mon Jan 12 16:14:38 1998 Received: from NPD1.NPD.UFPE.BR for seabra@NPD.UFPE.BR by www.ccl.net (8.8.3/950822.1) id PAA22220; Mon, 12 Jan 1998 15:50:09 -0500 (EST) Received: from danon (danon.dqf.ufpe.br) by NPD.UFPE.BR (PMDF V5.1-4 #20469) with SMTP id <01ISAQVC74O0001H3G@NPD.UFPE.BR> for chemistry@www.ccl.net; Mon, 12 Jan 1998 17:54:02 GMT-3 Date: Mon, 12 Jan 1998 18:02:47 -0300 From: Gustavo de Miranda Seabra Subject: X-Ray Structure To: Computational Chemistry List Message-id: <001c01bd1f9d$6fda0e90$7d05a196@danon.dqf.ufpe.br> Hello everybody! I would like to know if anyone coud help me. I have an x-ray file taken for JCPDS and would like to obtain the fractional coordinates of the atoms. Does anybody know how can I do that? Thanks in advance. -------------------------------------------------------------------------= ---------- Gustavo de Miranda Seabra MSc Student in Chemistry E-Mail: seabra@npd.ufpe.br Universidade Federal de Pernambuco - Recife - Pernambuco - Brazil -------------------------------------------------------------------------= From lleherte@bizet.scf.fundp.ac.be Tue Jan 13 04:14:44 1998 Received: from bizet.scf.fundp.ac.be for lleherte@bizet.scf.fundp.ac.be by www.ccl.net (8.8.3/950822.1) id DAA24991; Tue, 13 Jan 1998 03:51:40 -0500 (EST) Received: (from lleherte@localhost) by bizet.scf.fundp.ac.be (AIX4.2/UCB 8.7/8.7) id JAA13344 for chemistry@www.ccl.net; Tue, 13 Jan 1998 09:46:24 +0100 (NFT) Date: Tue, 13 Jan 1998 09:46:24 +0100 (NFT) From: Laurence Leherte Message-Id: <199801130846.JAA13344@bizet.scf.fundp.ac.be> To: chemistry@www.ccl.net Subject: Schlegel diagrams Status: RO Content-Length: 506 Dear netters, Does anybody know a robust software for calculating Schlegel diagrams? As far as I know, these diagrams are commonly used to represent projections of molecular structures such as fullerenes and nanotubes. Thank you very much in advance for your help, Laurence Leherte Laboratoire de Physico-Chimie Informatique Facultes Universitaires Notre-Dame de la Paix Rue de Bruxelles, 61 B-5000 Namur (Belgium) Laurence.Leherte@fundp.ac.be http://www.scf.fundp.ac.be/~lleherte Fax. +32-81-724530 From borghet@ipruniv.cce.unipr.it Wed Jan 14 03:14:59 1998 Received: from ipruniv.cce.unipr.it for borghet@ipruniv.cce.unipr.it by www.ccl.net (8.8.3/950822.1) id DAA03747; Wed, 14 Jan 1998 03:06:25 -0500 (EST) Received: from modem5.cce.unipr.it by ipruniv.cce.unipr.it (AIX 3.2/UCB 5.64/4.03) id AA24639; Wed, 14 Jan 1998 09:06:07 +0100 Message-Id: <3462CB61.B03E2A6A@ipruniv.cce.unipr.it> Date: Fri, 07 Nov 1997 09:03:45 +0100 From: Antonello Romani X-Mailer: Mozilla 4.01 [en] (Win95; I) Mime-Version: 1.0 To: Chemistry Mailing List Subject: Looking for Grid X-Priority: 3 (Normal) Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Dear netters, I'm looking for a software called GRID developed by Peter Goodford, unfortunately I don't know how contact the author or download it. Colud someone give me the address of the author or some suggestion to obtain this software (e.g. web site). Thanking in advance for what you can do about it Best Whishes Antonello Romani //\\__________________ \\// Antonello Romani Istituto di Patologia Generale Plesso Biotecnologico Integrato Università degli Studi di Parma Via Volturno 39 43100 Parma E-Mail : A.Romani@leonardo.biomed.unipr.it _______________________________________ From spoel@xray.bmc.uu.se Wed Jan 14 03:22:08 1998 Received: from hermes.bmc.uu.se for spoel@xray.bmc.uu.se by www.ccl.net (8.8.3/950822.1) id CAA03691; Wed, 14 Jan 1998 02:52:44 -0500 (EST) Received: from alpha2.bmc.uu.se ([130.238.37.65]) by hermes.bmc.uu.se (post.office MTA v2.0 0813 ID# 0-17733) with SMTP id AAA19003; Wed, 14 Jan 1998 08:51:29 +0100 Received: from zorn.bmc.uu.se by alpha2.bmc.uu.se; (5.65v3.2/1.1.8.2/30Jan97-1111AM) id AA06131; Wed, 14 Jan 1998 08:52:41 +0100 Date: Wed, 14 Jan 1998 08:51:39 +0100 (CET) From: David van der Spoel X-Sender: spoel@zorn To: Deepak Singh Cc: computational chem list Subject: Re: CCL:side-chain replacement program In-Reply-To: <34BBC24E.1CFB@syr.edu> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 13 Jan 1998, Deepak Singh wrote: >Hi everyone, > > I am looking for a profram or package(preferably freeware), that can I >can use to substitute various amino acids in a protein. I am planning >to run some calculations on mutants and proteins with a lot of residue >conservation. One way I could think of doing this would be to keep the >backbone fixed and change side chains on prompting. Any suggestions? Try WhatIF (www.embl-heidelberg.de) Groeten, David. ________________________________________________________________________ Dr. David van der Spoel Biomedical center, Dept. of Biochemistry s-mail: Husargatan 3, Box 576, 75123 Uppsala, Sweden e-mail: spoel@xray.bmc.uu.se www: http://zorn.bmc.uu.se/~spoel phone: 46 18 471 4205 fax: 46 18 511 755 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From rlahana@syntem.eerie.fr Wed Jan 14 04:14:59 1998 Received: from syntem.eerie.fr for rlahana@syntem.eerie.fr by www.ccl.net (8.8.3/950822.1) id EAA03992; Wed, 14 Jan 1998 04:11:12 -0500 (EST) Received: from roger.eerie.fr by syntem.eerie.fr via SMTP (951211.SGI.8.6.12.PATCH1502/940406.SGI.AUTO) for id KAA17544; Wed, 14 Jan 1998 10:11:29 +0100 Date: Wed, 14 Jan 1998 10:11:29 +0100 Message-Id: <199801140911.KAA17544@syntem.eerie.fr> X-Sender: roger@syntem.eerie.fr Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@www.ccl.net From: rlahana@syntem.eerie.fr (Roger Lahana) Subject: Re: CCL:Looking for Grid X-Mailer: Hi, >I'm looking for a software called GRID developed by Peter Goodford, Here is Peter's email: peter@goodford.demon.co.uk Ciao, Roger **************************************************************** Dr Roger Lahana Synt:em Development Director Parc Scientifique G.Besse Molecular Modeling 30000 Nimes email: rlahana@syntem.eerie.fr France Tel: +33 (0)466 048 666 Fax: +33 (0)466 048 667 **************************************************************** Discover New Drugs, Discover Synt:em **************************************************************** From paul@bellatrix.pcl.ox.ac.uk Wed Jan 14 05:15:07 1998 Received: from oxmail4.ox.ac.uk for paul@bellatrix.pcl.ox.ac.uk by www.ccl.net (8.8.3/950822.1) id FAA04184; Wed, 14 Jan 1998 05:04:10 -0500 (EST) Received: from joule.pcl (actually host joule.pcl.ox.ac.uk) by oxmail4 with SMTP (PP) with ESMTP; Wed, 14 Jan 1998 10:03:58 +0000 Received: from bellatrix.pcl (bellatrix.pcl [163.1.35.131]) by joule.pcl (8.8.6/8.6.5) with SMTP id JAA09521 for <@joule.pcl:chemistry@www.ccl.net>; Wed, 14 Jan 1998 09:57:04 GMT Received: from bellatrix.pcl by bellatrix.pcl via SMTP (940816.SGI.8.6.9/940406.SGI.AUTO) for id JAA04813; Wed, 14 Jan 1998 09:53:05 GMT Date: Wed, 14 Jan 1998 09:53:05 +0000 (GMT) From: Paul Lyne X-Sender: paul@bellatrix.pcl To: chemistry@www.ccl.net Subject: PhD position Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, If anyone is interested in doing a PhD at Oxford, a postgraduate assistantship (funded by the Wellcome Trust) is available for research in my group. The research is in the area of protein and nucleic acid simulations with an emphasis on the development and application of methods to study enzyme reactions (see advert. in Nature 22 Jan). If you are interested please contact me at the address below or by email: paul@bellatrix.pcl.ox.ac.uk Paul Lyne --------------------------------------------------------------------------- Dr. Paul D. Lyne Department of Chemistry New Chemistry Laboratory Tel: +44 1865 275932 South Parks Road Fax: +44 1865 275905 Oxford, OX1 3QT United Kingdom --------------------------------------------------------------------------- From galagap@fpe.erenj.com Wed Jan 14 07:15:00 1998 Received: from ereapp.erenj.com for galagap@fpe.erenj.com by www.ccl.net (8.8.3/950822.1) id HAA04677; Wed, 14 Jan 1998 07:03:22 -0500 (EST) Received: (from smap@localhost) by ereapp.erenj.com (8.8.5/8.8.5) id IAA28989 for ; Wed, 14 Jan 1998 08:02:54 -0400 Received: from fpe.erenj.com(159.70.32.152) by ereapp.erenj.com via smap (V2.0) id xma028971; Wed, 14 Jan 98 07:02:26 -0500 Received: from rfdsgi ([159.70.42.10]) by ereweb.ere.exxon.com (post.office MTA v1.9.3 ID# 0-10256) with SMTP id AAA563 for ; Wed, 14 Jan 1998 07:02:26 -0500 Sender: galagap@fpe.erenj.com (Alagappan, Geetha) Message-ID: <34BCADA4.1CFB@fpe.erenj.com> Date: Wed, 14 Jan 1998 04:20:53 -0800 From: Geetha Alagappan Organization: Exxon Research & Engineering X-Mailer: Mozilla 2.02 (X11; I; IRIX 5.3 IP12) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Mopac for IRIX 6.2 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi! Could someone help me get Mopac for IRIX 6.2 - a version that has already been ported for IRIX? Thanks. Geetha. -- Geetha Alagappan. Lubes and Process Technology Division Bldg 101 Room E139 Exxon Research & Engineering 180 Park Ave Florham Park NJ 07932 --------------------------------- Ph: (201)765-2084 Fax: (201)765-1189 E-mail: galagap@fpe.erenj.com From desingh@syr.edu Wed Jan 14 10:44:32 1998 Received: from mailbox.syr.edu for desingh@syr.edu by www.ccl.net (8.8.3/950822.1) id KAA05527; Wed, 14 Jan 1998 10:28:08 -0500 (EST) Received: from dirac.syr.edu (syru33-128.syr.edu [128.230.33.128]) by mailbox.syr.edu (8.8.8/8.8.8) with SMTP id KAA17560 for ; Wed, 14 Jan 1998 10:28:10 -0500 (EST) Sender: desingh@mailbox.syr.edu Message-ID: <34BCFB92.41C6@syr.edu> Date: Wed, 14 Jan 1998 12:53:22 -0500 From: Deepak Singh X-Mailer: Mozilla 3.0SC-SGI (X11; I; IRIX 6.3 IP32) MIME-Version: 1.0 To: computational chem list Subject: Side chains Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Thank you to everyone who has responded to my query on a package to modify side chains in a protein. -- Deepak. ---------------------------------------------------------------------- Deepak Singh Graduate Student Department of Chemistry & W. M. Keck Center for Molecular Electronics Syracuse University Syracuse, NY 13244 Voice: (315) 443 5928, 443 1739 email:desingh@syr.edu Fax : (315) 443 4070 URL:http://web.syr.edu/~desingh ......the time is gone the song is over, thought I'd something more to say. Roger Waters in "time" ----------------------------------------------------------------------- From tvd@msi.com Wed Jan 14 14:15:07 1998 Received: from bioc1.msi.com for tvd@msi.com by www.ccl.net (8.8.3/950822.1) id NAA06830; Wed, 14 Jan 1998 13:36:52 -0500 (EST) Received: by bioc1.msi.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA20250; Wed, 14 Jan 98 10:36:14 -0800 Received: from iris69.msi.com(146.202.3.69) by bioc1.msi.com via smap (V2.0) id xma020246; Wed, 14 Jan 98 10:36:00 -0800 Received: by iris69.msi.com (950413.SGI.8.6.12/930416.SGI) for CHEMISTRY@www.ccl.net id KAA01834; Wed, 14 Jan 1998 10:36:00 -0800 Date: Wed, 14 Jan 1998 10:36:00 -0800 From: tvd@msi.com (Ton van Daelen) Message-Id: <199801141836.KAA01834@iris69.msi.com> To: CHEMISTRY@www.ccl.net Subject: Re: Looking for Grid Dear Antonello - Peter Goodford is at Oxford University and can be contacted at peter@biop.ox.ac.uk . MSI will soon make available a free interface to the GRID program in Cerius2. I will post information on how to obtain this interface in a few weeks time. Regards - Ton > Dear netters, > > I'm looking for a software called GRID developed by Peter Goodford, > unfortunately I don't know how contact the author or download it. > Colud someone give me the address of the author or some suggestion to > obtain this software (e.g. web site). > Thanking in advance for what you can do about it > Best Whishes > Antonello Romani Ton van Daelen Product Manager Software Developer's Kit __o E: tvd@msi.com _`\<,_ Molecular Simulations P: -1-619-546-5329 (*)/ (*) 9685 Scranton Road F: -1-619-458-0136 /\/\/\/\/\/\ San Diego, CA 92121 W: http://www.msi.com Check out What's New in SDK on the SDK web pages at http://www.msi.com/support/sdk/