From rao@skcla.monsanto.com Sun Jun 5 11:44:08 1994 Received: from tin.monsanto.com for rao@skcla.monsanto.com by www.ccl.net (8.6.4/930601.1506) id LAA11062; Sun, 5 Jun 1994 11:27:28 -0400 Received: from SKCLA.DECnet MAIL11D_V3 by tin.monsanto.com (5.65/Monsanto1.4) id AA07670; Sun, 5 Jun 1994 10:25:02 -0500 Date: Sun, 5 Jun 1994 10:25:01 -0500 Message-Id: <9406051525.AA07670@tin.monsanto.com> From: rao@skcla.monsanto.com (Shashi, Drug Design, K-201/1825 ; 708-982-4545) To: "CHEMISTRY@ccl.net"@TIN.monsanto.com Cc: RAO@ccl.net Subject: Chicago computational chemistry club - II meeting in 1994. Hi everyone, June 5, 1994 Chicago Computational Chemistry Club (CCCC) Dear CCCC participant, The next seminar talk under the CCCC auspicies will be held on Wednesday, the 29th June, 1994 at the IIT campus, as outlined below. Michael N. Liebman Amoco Technology Company Bioinformatics : Finding New Solutions to Old Problems Wednesday, June 29, 7:30 p.m. Room 118, Wishnick Hall, Illinois Institute of Technology, 3255 South Dearborn, Chicago IL 60616. Pizza and soft drinks will be served from 6:30 - 7:30. Please give us a call or e-mail, if you can make it (Shashi Rao: 708-982-4545, e-mail : rao@skcla.monsanto.com ; Peter Lykos: 312-567-3430 ; e-mail : chemlykos@minna.acc.iit.edu). If you cannot attend, please call anyway to confirm or change your address. Hope to see you again soon. Best wishes, Shashi Rao ====================== The Chicago Computational Chemistry Club Presents Michael N. Liebman Amoco Technology Company Bioinformatics : Finding New Solutions to Old Problems Wednesday, June 29, 7:30 p.m. Room 118, Wishnick Hall, Illinois Institute of Technology, 3255 South Dearborn, Chicago IL 60616. Directions to get to Illinois Institute of Technology : From North : Dan Ryan expressway east to 31st street exit, continue south to 33rd Street, turn left (east) to just past State street, visitor parking on right (southeast corner). From Souty : Dan Ryan expressway West to 35th street exit, continue north to 33rd Street, turn right (east) to just past State street, visitor parking on right (southeast corner). From Lake Shore Drive : Exit at 31st street, go inland (west) to State Street, turn left (south) to 33rd street, turn left and the visitor parking is on the right (southeast corner). Wishnick Hall can be approached by walking on 33rd Street west of State street. From lwalsh@silibio.ncsa.uiuc.edu Sun Jun 5 13:44:11 1994 Received: from newton.ncsa.uiuc.edu for lwalsh@silibio.ncsa.uiuc.edu by www.ccl.net (8.6.4/930601.1506) id NAA11995; Sun, 5 Jun 1994 13:34:31 -0400 Received: from silibio.ncsa.uiuc.edu by newton.ncsa.uiuc.edu with SMTP id AA24487 (5.65a/IDA-1.4.2 for chemistry@ccl.net); Sun, 5 Jun 94 12:34:30 -0500 Received: by silibio (920110.SGI/NCSA-4.1) id AA15737; Sun, 5 Jun 94 12:34:45 -0500 Date: Sun, 5 Jun 94 12:34:45 -0500 From: lwalsh@silibio.ncsa.uiuc.edu (Laura Walsh) Message-Id: <9406051734.AA15737@silibio> To: chemistry@ccl.net Subject: Annotated PDB File, 1994 Cc: lwalsh@silibio.ncsa.uiuc.edu Comp Chem List Members: Once again, I am offering my "Annotated Guide to the Brookhaven Protein Data Bank" to the readers of the computational chemistry list. This file includes listings for all of the files in the January, 1994 release. The main additions this year are a complete listing of all of the lysozyme files, a better organization of the DNA files, and, most importantly, structure classifications for all of the protein chains in the data bank. There is also a companion file which lists all of the sequence relations among the individual protein chains. This file is called the "Sequence Relations" file. Once again, if there are errors, which there most certainly are bound to be when one is dealing with 2327 files, I would appreciate being informed of such. Please cite the work as suggested in the files if you use it in your own work. A write up of the work has been submitted for publication and may appear later this year. If so, the suggested citation will change. Laura Lynn Walsh ------------------- the retrieval instructions follow ------- e-mail) send a message: select chemistry cd documents/PDB/PDB_file_list limit 500kB size 70kB get pdb_annot_jan94.txt get pdb_annot_jan94 get pdb_seq_rel_jan94 quit to MAILSERV@ccl.net ftp) ftp www.ccl.net (or ftp 128.146.36.5) Name: anonymous Passwd: YOUR_e-mail_address ftp> cd /pub/chemistry/documents/PDB/PDB_file_list ftp> get pdb_annot_jan94.txt ftp> get pdb_annot_jan94 ftp> get pdb_seq_rel_jan94 ftp> quit gopher) gopher www.ccl.net 73 documents PDB PDB_file_list pdb_annot_jan94 pdb_annot_jan94.txt pdb_seq_rel_jan94 WWW) http://www.ccl.net/~ccl/documents.html Protein Data Bank PDB_file_list ------------------- end retrieval instructions -------------- Laura Walsh, Beckman Institute, University of Illinois 405 N. Mathews Ave., Urbana, IL 61801 (217) 244-2894 lwalsh@silibio.ncsa.uiuc.edu From geoffrey@alliant.backbone.uoknor.edu Sun Jun 5 19:44:13 1994 Received: from alliant.backbone.uoknor.edu for geoffrey@alliant.backbone.uoknor.edu by www.ccl.net (8.6.4/930601.1506) id TAA13644; Sun, 5 Jun 1994 19:28:27 -0400 Received: by alliant.backbone.uoknor.edu (Concentrix 6.0/1.35/CyberPlumber-2.2) id AA23770; Sun, 5 Jun 94 18:29:51 CDT Message-Id: <9406052329.AA23770@alliant.backbone.uoknor.edu> Subject: MD book suggestions To: CHEMISTRY@ccl.net (Computational Chemistry List) Date: Sun, 5 Jun 1994 18:29:50 -0500 (CDT) From: "Geoffrey E. Quelch" Organization: Shell Crustal Imaging Facility University of Oklahoma X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 539 Dear All, I am looking for recommendations for books describing the construction and use of Molecular Dynamics programs. I have familiarity with Quamtum Chemistry and want to broaden my knowledge. Thanks in advance, Geoff Quelch -- Geoff Quelch | geoffrey@alliant.uoknor.edu System Support, Shell Crustal Imaging Facility | geoffrey@geohub.gcn.uoknor.edu College of Geosciences, University of Oklahoma | Voice: +1 (405) 325 0487 Norman, OK 73019-0628 | Fax: +1 (405) 325 3148 From D.Winkler@chem.csiro.au Sun Jun 5 20:44:14 1994 Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by www.ccl.net (8.6.4/930601.1506) id UAA13806; Sun, 5 Jun 1994 20:01:09 -0400 Received: from chem.csiro.au ([138.194.40.143]) by auric.chem.csiro.au with SMTP id AA07334 (5.67b/IDA-1.5 for chemistry@ccl.net); Mon, 6 Jun 1994 09:59:17 +1000 Date: Mon, 6 Jun 94 10:01:15 EST From: "Dr. Dave Winkler" Subject: Re: CCL:Modelling hydrophobic interactions To: toukie@zui.unizh.ch (Hr Dr. S. Shapiro), chemistry@ccl.net X-Mailer: LeeMail 2.0.4 Message-Id: >Dear colleagues; > > I am interested in examining the interactions between biological mem- >branes and hydrophobic weak acids in order to better understand why some of >these acids are toxic towards cells and others are not. The molecular >modelling software I have at my immediate disposal are Hyperchem 3.0 and >MOPAC 6.0. Can anyone suggest how these programmes might be used to examine >prospective interactions between biomembranes and small molecular weight com- >pounds? Would anyone care to recommend _other_ programmes which can be used >to accomplish this? > > Thanks in advance to all respondents. > > Sincerely, > > S. Shapiro > Internet: toukie@zui.unizh.ch > >P.-S.: Of course, references and citations are also useful. > > I would suggest contacting Glen Kellogg at Virginia Commonwealth University (gkellogg@gems.vcu.edu) and obtain the HINT! program. It can map hydrophobic feilds around macromolecules and calculate interactions with small molecules. It is not very expensive. Cheers, Dave __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia. "Life is what happens to you while you're making other plans" From arne@hodgkin.mbi.ucla.edu Sun Jun 5 21:44:23 1994 Received: from hodgkin.mbi.ucla.edu for arne@hodgkin.mbi.ucla.edu by www.ccl.net (8.6.4/930601.1506) id VAA14227; Sun, 5 Jun 1994 21:23:15 -0400 Received: by hodgkin.mbi.ucla.edu; id AA14457; Sun, 5 Jun 1994 18:26:09 -0700 Message-Id: <9406060126.AA14457@hodgkin.mbi.ucla.edu> To: "Geoffrey E. Quelch" Cc: CHEMISTRY@ccl.net (Computational Chemistry List), arne@hodgkin.mbi.ucla.edu Subject: Re: CCL:MD book suggestions In-Reply-To: Your message of "Sun, 05 Jun 94 18:29:50 CDT." <9406052329.AA23770@alliant.backbone.uoknor.edu> Date: Sun, 05 Jun 94 18:26:08 -0700 From: "Arne Elofsson (arne@hodgkin.mbi.ucla.edu)" X-Mts: smtp If you are interested in biomolecules the book to read is: Dynamics of proteins and nucleic acids. McCammon & harvey ARNE