From jwcnmr@watson.ibm.com Mon Apr 4 09:55:04 1994 Received: from watson.ibm.com for jwcnmr@watson.ibm.com by www.ccl.net (8.6.4/930601.1506) id JAA07185; Mon, 4 Apr 1994 09:49:09 -0400 Received: from WATSON by watson.ibm.com (IBM VM SMTP V2R3) with BSMTP id 0547; Mon, 04 Apr 94 08:14:35 EDT Received: from YKTVMH by watson.vnet.ibm.com with "VAGENT.V1.0" id 4731; Mon, 4 Apr 1994 08:14:35 EDT Received: from flahdo.watson.ibm.com by yktvmh.watson.ibm.com (IBM VM SMTP V2R3) with TCP; Mon, 04 Apr 94 08:14:34 EDT Received: by flahdo.watson.ibm.com (IBM OS/2 SENDMAIL VERSION 1.2.15T (03/10/94)/) id AA0503; Mon, 04 Apr 94 07:14:19 -0400 Message-Id: <9404041114.AA0503@flahdo.watson.ibm.com> Date: Mon, 4 Apr 94 07:11:24 EST From: "James W. Cooper" Reply-To: JWCNMR@watson.ibm.com To: chemistry@ccl.net Subject: Call for Papers- Using Multitasking Workstations in Chemistry X-External-Networks: yes Second and Final Call::: Using Multitasking Workstations in Chemistry American Chemical Society Meeting Computers in Chemistry Division Washington, DC August 21-26, 1994 Purpose: To discuss applications and implications of modern multitasking computers and operating systems in chemistry. This provides a forum for presenters to discuss not only Unix applications, but OS/2, NT, Solaris, Chicago, and other newer operating systems and platforms such as Alpha Risc and the PowerPC. Papers in any area of chemistry will be considered, but papers describing the newest hardware and software widgets without actual chemical applications will be discouraged. Abstracts may be submitted by E-mail(preferably) or snail mail on an ACS Abstract form to James W. Cooper, jwcnmr@watson.ibm.com, IBM T J Watson Research Center, P O Box 704, Yorktown Heights, NY 10598. voice:914-784-6843 fax:914-784-6211. All abstracts must be received by Friday, April 15, 1994. James W. Cooper Manager of Health Care Solutions That nut in your drink? Why it's a Hickory Daquiri Doc! From DSMITH@uoft02.utoledo.edu Mon Apr 4 11:55:12 1994 Received: from uoft02.utoledo.edu for DSMITH@uoft02.utoledo.edu by www.ccl.net (8.6.4/930601.1506) id LAA09056; Mon, 4 Apr 1994 11:46:35 -0400 Received: from UOFT02.UTOLEDO.EDU by UOFT02.UTOLEDO.EDU (PMDF V4.2-10 #5345) id <01HARY16986E0012ON@UOFT02.UTOLEDO.EDU>; Mon, 4 Apr 1994 11:43:29 EST Date: Mon, 04 Apr 1994 11:43:29 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: sorry for the use of bandwidth To: chemistry@ccl.net Message-id: <01HARY16986G0012ON@UOFT02.UTOLEDO.EDU> X-Envelope-to: chemistry@ccl.net X-VMS-To: CHEMISTRY MIME-version: 1.0 Content-transfer-encoding: 7BIT I am trying to contact the VP and/or Director of marketing of each of the following companies: Biosym Technologies Tripos Associates CAChe Please respond directly to me, not to the net. Douglas A. Smith Assistant Professor, Department of Chemistry Center for Drug Design and Development and Chairman-elect, ACS Division of Computers in Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu From friedman@tammy.harvard.edu Mon Apr 4 15:54:57 1994 Received: from tammy.harvard.edu for friedman@tammy.harvard.edu by www.ccl.net (8.6.4/930601.1506) id PAA11809; Mon, 4 Apr 1994 15:22:28 -0400 Received: by tammy.harvard.edu (5.64/10.0) id AA10025; Mon, 4 Apr 94 15:22:35 -0400 Date: Mon, 4 Apr 94 15:22:35 -0400 From: friedman@tammy.harvard.edu (Dawn Friedman) Message-Id: <9404041922.AA10025@tammy.harvard.edu> To: chemistry@ccl.net Subject: Gaussian: standard disorientation Cc: friedman@tammy.harvard.edu Does anyone remember offhand how to keep G90 et al from taking a nearly-flat molecule and rotating it into a "standard orientation" so that I can't see which are the pi coefficients in the aromatic ring? I know that true symmetry does not apply, but you can still look at those out-of-ring-plane orbitals and think about them as pi -- if you can figure out which ones they are! If the molecule remained in the position it was z-matrixed in (which is reflected in the first set of cartesians) there'd be a nice set of .00000 coefficients in the px and py rows. As it is, it's one big jumble. Many thanks, Dawn friedman@tammy.harvard.edu From gmeier@ncsa.uiuc.edu Mon Apr 4 16:54:53 1994 Received: from newton.ncsa.uiuc.edu for gmeier@ncsa.uiuc.edu by www.ccl.net (8.6.4/930601.1506) id QAA12848; Mon, 4 Apr 1994 16:53:36 -0400 Received: from [128.254.136.231] by newton.ncsa.uiuc.edu with SMTP id AA00664 (5.65a/IDA-1.4.2 for CHEMISTRY@ccl.net); Mon, 4 Apr 94 15:53:26 -0500 Message-Id: <9404042053.AA00664@newton.ncsa.uiuc.edu> X-Sender: u34065@141.142.2.2 Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Mon, 4 Apr 1994 16:53:24 -0600 To: CHEMISTRY@ccl.net From: gmeier@ncsa.uiuc.edu (Gary Meier) Subject: software for converting structure to name? Cc: eplummer@ncsa.uiuc.edu I'm looking for a PC or Macintosh program that can take a chemical strucure and convert it into a chemical name. At present, I am only aware of software that can solve the problem in the "name to structure" direction, but we need a "structure to name" solution. Thanks in advance for any advice. Gary Meier, Ph.D. (gmeier@ncsa.uiuc.edu) FMC Corporation, Agricultural Chemical Group Box 8 Princeton, NJ 08543 (609) 951-3448 From loup@sasg019.fuelan.sandia.gov Mon Apr 4 16:59:22 1994 Received: from sasg019.fuelan.sandia.gov for loup@sasg019.fuelan.sandia.gov by www.ccl.net (8.6.4/930601.1506) id PAA12121; Mon, 4 Apr 1994 15:58:36 -0400 Received: by sasg019.fuelan.sandia.gov (920330.SGI/920502.SGI) for CHEMISTRY@ccl.net id AA03416; Mon, 4 Apr 94 13:53:14 -0600 Date: Mon, 4 Apr 1994 13:44:28 -0600 (MDT) From: Jean-loup Faulon Subject: CALL FOR PAPER (Molecular Modeling in Geochemistry) To: Computational Chemistry List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII ***************************************************************************** CALL FOR PAPER Symposium on Molecular Modeling in Geochemical Sciences (Second Annoucement) ACS Geochemistry Div. Washington, DC Aug. 21-25, 1994. Organizers Patrick G. Hatcher Jean-Loup Faulon Penn State University Sandia National Laboratories 209 Acadenic Project Bldg., P.O. Box 5800, University Park, PA 16802 Albuquerque, NM 87185-0710 Ph : (814) 865-7838 Ph : (505) 844-3186 Fax: (814) 865-3075 Fax: (505) 845-9500 e-mail: loup@fuelan.sandia.gov ***************************************************************************** Scope of the meeting A symposium sponsored by the Geochemistry division of the American Chemical Society will be held at the ACS Washington meeting in August 94. Applications of computational chemistry to geochemical sciences will be considered. MO calculations, molecular simulations, sorption simulations, and computer-aided structure elucidation are possible topics if they are related to organic or inorganic geochemistry. The dead-line for sending abstracts was April 1, 1994; however, you can still fax or e-mail your 150-words abstract to the organizers (until April 11, 1994). Jean-Loup Faulon From MMADRID@B.PSC.EDU Mon Apr 4 17:54:54 1994 Received: from B.PSC.EDU for MMADRID@B.PSC.EDU by www.ccl.net (8.6.4/930601.1506) id RAA13505; Mon, 4 Apr 1994 17:26:32 -0400 From: Date: Mon, 4 Apr 1994 17:27:45 -0400 (EDT) To: chemistry@ccl.net Message-Id: <940404172745.24c0ca78@B.PSC.EDU> Subject: CCL: computational x-ray crystallography workshop offered at the PSC COMPUTATIONAL X-RAY CRYSTALLOGRAPHY WORKSHOP Pittsburgh Supercomputing Center July 24-27, 1994 Pittsburgh Supercomputing Center (PSC) is offering biomedical researchers a computational X-ray crystallography workshop. The objective of this workshop is to introduce participants to the theoretical and computational analysis of X-ray crystallography data of both small molecules and macromolecules. Topics will include: the theoretical basis for the minimal function, simulated annealing, molecular replacement, phasing and density modification. The programs SnB, based on Shake and Bake, and X-PLOR will be extensively discussed. Hands-on sessions will be emphasized. Participants are encouraged to bring difficult or unknown structures from their current research. No prior supercomputing experience is necessary. Workshop leaders are: Dr. Axel Brunger, Yale University, Dr. Herbert Hauptman, Medical Foundation of Buffalo, Inc. and Dr. Russ Miller, State University of New York at Buffalo. This workshop is funded by a grant from the Biomedical Research Technology Program, National Center for Research Resources, National Institutes of Health. Travel, meals and hotel accommodations for academic participants are supported by this grant. Enrollment is limited to 20. Deadline for applications is: May 24, 1994. PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE COMPUTATIONAL X-RAY CRYSTALLOGRAPHY July 24-27, 1994 APPLICATION Name:________________________________________________________________________ Affiliation:_________________________________________________________________ Address:_____________________________________________________________________ (Business) _____________________________________________________________________________ ____________________________________________________________________________ (Home) ____________________________________________________________________________ Telephone: ____________________ ______________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship: ____________ Electronic Mail Address:____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: _______________________________________________ How did you learn about this workshop? _____________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vita. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by MAY 24, 1994 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, 412/268-4960, or send electronic mail to blankens@psc.edu (internet) *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. From MMADRID@B.PSC.EDU Mon Apr 4 18:00:29 1994 Received: from B.PSC.EDU for MMADRID@B.PSC.EDU by www.ccl.net (8.6.4/930601.1506) id QAA12898; Mon, 4 Apr 1994 16:55:13 -0400 From: Date: Mon, 4 Apr 1994 16:56:27 -0400 (EDT) To: chemistry@ccl.net Message-Id: <940404165627.24c0ca78@B.PSC.EDU> Subject: x-ray crystallography workshop offered by the PSC COMPUTATIONAL X-RAY CRYSTALLOGRAPHY WORKSHOP Pittsburgh Supercomputing Center July 24-27, 1994 Pittsburgh Supercomputing Center (PSC) is offering biomedical researchers a computational X-ray crystallography workshop. The objective of this workshop is to introduce participants to the theoretical and computational analysis of X-ray crystallography data of both small molecules and macromolecules. Topics will include: the theoretical basis for the minimal function, simulated annealing, molecular replacement, phasing and density modification. The programs SnB, based on Shake and Bake, and X-PLOR will be extensively discussed. Hands-on sessions will be emphasized. Participants are encouraged to bring difficult or unknown structures from their current research. No prior supercomputing experience is necessary. Workshop leaders are: Dr. Axel Brunger, Yale University, Dr. Herbert Hauptman, Medical Foundation of Buffalo, Inc. and Dr. Russ Miller, State University of New York at Buffalo. This workshop is funded by a grant from the Biomedical Research Technology Program, National Center for Research Resources, National Institutes of Health. Travel, meals and hotel accommodations for academic participants are supported by this grant. Enrollment is limited to 20. Deadline for applications is: May 24, 1994. PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE COMPUTATIONAL X-RAY CRYSTALLOGRAPHY July 24-27, 1994 APPLICATION Name:________________________________________________________________________ Affiliation:_________________________________________________________________ Address:_____________________________________________________________________ (Business) _____________________________________________________________________________ ____________________________________________________________________________ (Home) ____________________________________________________________________________ Telephone: ____________________ ______________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship: ____________ Electronic Mail Address:____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: _______________________________________________ How did you learn about this workshop? _____________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vita. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by MAY 24, 1994 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, 412/268-4960, or send electronic mail to blankens@psc.edu (internet) or blankens@cpwpsca (bitnet). *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. From walt@ibm1.carb.nist.gov Mon Apr 4 18:54:55 1994 Received: from ENH.NIST.GOV for walt@ibm1.carb.nist.gov by www.ccl.net (8.6.4/930601.1506) id SAA14136; Mon, 4 Apr 1994 18:19:30 -0400 Received: from ibm1.carb.nist.gov by ENH.NIST.GOV (PMDF V4.2-13 #4653) id <01HASBUP7RRK002W11@ENH.NIST.GOV>; Mon, 4 Apr 1994 18:18:44 EDT Received: by ibm1.carb.nist.gov (AIX 3.2/UCB 5.64/4.03) id AA17572; Mon, 4 Apr 1994 18:19:44 -0400 Date: Mon, 04 Apr 1994 18:16:35 -0400 (EDT) From: "Dr. Walter J. Stevens" Subject: PostScript Command to Image To: Chemistry List Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Content-transfer-encoding: 7BIT Dear Netters, Has anyone been successful in converting PostScript command files into PostScript image files. We want to get some molecular structure drawings into PhotoShop and need encapsulated PostScript image files. -------------------------------------------------- Dr. Walter J. Stevens Center for Advanced Research in Biotechnology National Institute of Standards and Technology and University of Maryland Biotechnology Institute 9600 Gudelsky Drive Rockville, MD 20850 Phone: (301) 738-6264 FAX : (301) 738-6255 E-MAIL: walt@ibm1.carb.nist.gov -------------------------------------------------- From mn1@helix.nih.gov Mon Apr 4 19:00:21 1994 Received: from helix.nih.gov for mn1@helix.nih.gov by www.ccl.net (8.6.4/930601.1506) id SAA14230; Mon, 4 Apr 1994 18:51:27 -0400 Received: from localhost by helix.nih.gov (8.6.4/1.35(helix-1.0)) id SAA18223; Mon, 4 Apr 1994 18:51:27 -0400 Date: Mon, 4 Apr 1994 18:51:27 -0400 From: mn1@helix.nih.gov (M. Nicklaus) Message-Id: <199404042251.SAA18223@helix.nih.gov> To: CHEMISTRY@ccl.net Subject: Torsional uncertainty in PDB files Cc: mn1@helix.nih.gov Does anybody know what the average uncertainty of torsion angles is in macromolecule X-ray structures such as the one deposited in the PDB? I am particularly interested in the torsional uncertainties of the small molecule ligands complexed with the biological macromolecule. Any references would be most welcome. Please answer to me directly; I will summarize for the Net if there's enough interest. ^C (Interrupt -- one more to kill letter) ^CInterrupt & m CHEMISTRY@ccl.net Subject: Torsional uncertainty in PDB files Does anybody know what the average uncertainty of torsion angles is in macromolecule X-ray structures such as the ones deposited in the PDB? I am particularly interested in the torsional uncertainties of the small molecule ligands complexed with the biological macromolecules. Any references would be most welcome. Please answer to me directly; I will summarize for the Net if there's enough interest. Marc ------------------------------------------------------------------------ Marc C. Nicklaus Lab. of Medicinal Chemistry e-mail: mn1@helix.nih.gov National Cancer Institute, NIH Phone: (301) 402-3111 Bldg 37, Rm 5B29 Fax: (301) 496-5839 Bethesda, MD 20892 ------------------------------------------------------------------------