From chemistry-request@ccl.net Wed Jan 15 01:09:43 1992 Date: Wed, 15 Jan 92 0:49:00 EST From: Wayne Rindone To: Dongchul Lim Subject: Re: PROPHET information Status: R > Here's information on the package PROPHET. > Package: PROPHET > Platform: Workstation > Address: BBN Sytems and Technologies Corporation > 10 Moulton Street > Cambridge, MA 02238 > Phone: 617-873-3353 ^^^^ > Description: Molecular mechanics and display, statistical and mathematical modeling, database retrieval. > -Dongchul Lim > Department of Chemistry, Yale Univ. > lim@rani.chem.yale.edu The correct number to call for information about Prophet is (617) 873-2669. Please do not call the number posted above. Thank you. Wayne Rindone, BBN for prophet-info@bbn.com From chemistry-request@ccl.net Wed Jan 15 06:38:13 1992 Date: Wed, 15 Jan 92 10:18:42 GMT From: laurent DE WINDT Subject: summer school information To: CHEMISTRY@ccl.net Status: R I am sorry to bother you. I make a PhD in computational quantum chemistry and I would like to follow summer courses in that field. If you know some good ones, please may you send me informations on? Thank you for your help. Laurent De windt My adress is : CE de Saclay DRECAM-SRSIM bat 125 91191 Gif sur Yvette Cedex France My mail adress is : DEWINDT at FRSAC11.BITNET From chemistry-request@ccl.net Wed Jan 15 09:55:58 1992 Date: Wed, 15 Jan 92 14:30:54 GMT From: James P. Schmidt To: CHEMISTRY@ccl.net Subject: ESP surfaces Status: RO I would appreciate any information regarding available software for the generation and or examination of the electrostatic potential on the molecular surface of small molecules. Jim Schmidt Univ. of Rochester jims@duce.medicine.rochester.edu From chemistry-request@ccl.net Wed Jan 15 10:18:07 1992 Date: Wed, 15 Jan 92 09:56:11 EST From: To: chemistry@ccl.net Subject: Re: summer school info Status: RO While (ab initio) calculations will only be a part of this school, there is a NATO Advanced Study Institute on "Molecular Spectroscopy: Recent Experimental and Theoretical Advances" in The Azores (Portugal), Aug. 30 - Sep. 11, 1992. The programs we expect to have include Gaussian 92, MOPAC, molecular mechanics (CFF from Rasmussen and possibly MMX from Allinger), and PROAIM (density analysis from Bader), running on Convex, IBM RS/6000, "PC", PS/2 and MAC computers. There will also be FT-IR, UV/Vis and (we hope) FT-Raman instruments available, and NMR data processing software. Tutorial sessions will be a significant part of the ASI, with instruction provided on how to use all the theoretical and experimental tools. Contact Dr. R. Fausto (fcqmrui@ciuc2.uc.rccn.pt) for more info. A mailing address is Director of NATO-ASI on "Molecular Spectroscopy", The University Chemical Department, P-3049 COIMBRA, Portugal. -- Mike Peterson, U/Toronto Department of Chemistry Tel: (416) 978-7094 Fax: (416) 978-8775 From chemistry-request@ccl.net Wed Jan 15 11:39:16 1992 Date: Wed, 18 Dec 91 09:53:58 -0700 From: facelli%osiris.usi.utah.edu@OHSTVMA.ACS.OHIO-STATE.EDU To: dpjf@vm.usi.utah.edu Subject: workshop Status: R The Utah Supercomputing Institute IBM Corporation The College of Pharmacy and The Center for Biopolymers at Interfaces Invite You To Attend: The USI Winter Workshop on "Molecular Modeling" Dates: Location and Times: January 30 and 31, 1992 Saltair Room Olpin Union Buidling University of Utah Salt Lake City, UT 84112 8:00 am - 5:00 pm Co-Chairs: James Herron, Assistant Professor of Pharmacuetics Julio Facelli, Associate Director USI Preliminary Schedule Thursday, January 30, 1992 8:00 am - 8:30 am Registration 8:30 am - 8:45 am Welcoming remarks, David M. Grant, Associate VP for Academic and Research Computing, University of Utah 8:45 am - 9:45 am Molecular Modeling Tools for Studing Structures, Functions and Dynamics of Macromolecules Presented by: Jim Herron, University of Utah 9:45 am - 10:15 am Refreshment Break 10:15 am - 11:15 am Future Computational Models in Biophysics. Presented by: Willian S. Young, Mellon Institute. 11:15 am - 12:15 pm Visualization in Molecular Modeling using PVS Presented by: Richard Sefecka, IBM Watson Research Center 12:15 pm - 2:00 pm Lunch Break 2:00 pm - 5:00 pm Vendor demonstrations of Molecular Modeling Software Friday, January 31, 1992 8:30 am - 9:30 am Computer Simulation of Protein Adsorption on Polymer Polymer Surfaces. Presented by D. Robert Lu, Idaho State University. 9:30 am - 10:30 am Determination of Macromolecular Solution Structure using NMR Spectroscopy, Distance Geometry, and Molecular Dynamics Presented by: Darrell Davis, University of Utah 10:30 am - 11:00 am Refreshment Break 11:00 am - 12:00 pm Quantum Mechanical Methods, tools for Biomolecular Modeling Presented by: Julio Facelli, USI, University of Utah 12:00 pm - 1:30 pm Lunch Break 1:30 pm - 2:30 pm 3D Design of Biologically Active Molecules Presented by: Ivone Martin, Abott Research 2:30 pm - 3:30 pm Using Microcomputers and Supercomputers to Analyze the Conformation of Peptides Presented by: Scott Zimerman, Brigham Young University 3:30 pm - 4:00 pm Refreshment Break 4:00 pm - 5:00 pm A Program for Molecular Superposition and/or Molecular Modeling of Nitro Compounds Presented by: Patrick Redington, Scientific Modeling Associates Registration Fees: Free for Faculty, Staff, and Students of Utah state educational institutions and members of USI Free for Employees and Members of Sponsoring Organizations $ 50.00/person - All other Institutions ............................................................................... .............. Registration Form: (Please Print all Information) Name: Title: Address: Telephone: Affiliation: Please return this registration form & payment to: USI Molecular Modeling Workshop 85 Student Services Building University of Utah Salt Lake City, UT 84112 Make Checks or Money Orders Payable to: Utah Supercomputing Institute ............................................................................... .............. For further information: USI Office: (801) 581-5253 FAX (801) 581-5217 Hotel Reservation Information: University Park Hotel, 420 Wakara Way, Salt Lake City, UT 84108 Tel: local: 581-1000 or toll free 1-800-637-4390 From chemistry-request@ccl.net Wed Jan 15 12:14:02 1992 Date: Wed, 15 Jan 1992 11:05 CST From: Andy Holder Subject: AMPGAUSS To: CHEMISTRY@ccl.net Status: R Hi Guys and Guyettes! As per a number of requests, I have placed the VAX/VMS version of the AMPGAUSS converter program in an anonymous ftp directory here at the University of Missouri-Kansas City. You can access the stuff by logging in with ftp at vax1.umkc.edu. The AMPGAUSS program is in a subdirectory called AHOLDER. There are several subdirectories, but the one you are interested is AMPGAUSS. Get all the files in that subdirectory and you are set. Andy Holder =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= DR. ANDREW HOLDER Assistant Professor of Computational/Organic Chemistry Department of Chemistry || BITNET Addr: AHOLDER@UMKCVAX1 University of Missouri - Kansas City || Internet Addr: aholder@vax1.umkc.edu Spencer Chemistry, Room 502 || Phone Number: (816) 235-2293 Kansas City, Missouri 64110 || FAX Number: (816) 235-1717 =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Wed Jan 15 12:39:00 1992 Date: Wed, 15 Jan 92 11:04:20 EST From: Joel M. Cohen To: CHEMISTRY@ccl.net Subject: Requesting 3j code Status: R Hi, I have a very simple request. I need a routine to evaluate Clebsch-Gordon coefficients (3j symbols). Email it to me or send me the location and I'll FTP it over. Hi mom! Dr. Joel Cohen From chemistry-request@ccl.net Wed Jan 15 12:59:30 1992 Date: Wed, 15 Jan 1992 12:48:04 EST From: carmen@tethys.ph.albany.edu To: chemistry@ccl.net Subject: conference announcement Status: R - - - - - P R E L I M I N A R Y A N N O U N C E M E N T - - - - - The SECOND ALBANY CONFERENCE ON COMPUTATIONAL BIOLOGY will be held at the Rensselaerville Conference Center, (20 miles outside of Albany, NY) on October 8-11, 1992. The conference, entitled "Patterns of Biological Organization", will be run very much like the first meeting (held in 1990), with a keynote address on Thursday evening, and plenary sessions on Friday and Saturday mornings and evenings, and Sunday morning. Workshops and poster sessions will also take place. Plenary session themes will include: - Structure and sequence analysis - Visualization - Data bases - Modeling biological self-assembly from macromolecular structure prediction to cellular development More information about the meeting will be forthcoming shortly. If you have any questions, contact Carmen Mannella (Chair, Organizing Committee, 1992 Albany Conference) at CARMEN@TETHYS.PH.ALBANY.EDU. From chemistry-request@ccl.net Wed Jan 15 13:38:38 1992 Date: Wed, 15 Jan 1992 13:23:05 -0500 (EST) From: SEMINARI@a.psc.edu Subject: Cancer Workshop To: chemistry@ccl.net Status: R I am posting the announcement of the interdisciplinary cancer research workshop which might be of interest to some members of the net. e-mail inquires can be directed to me. Jorge M. Seminario oooo+++++++++++++++++++++++++++++++++++++++++++++++++oooooooooooooo FIRST ANNOUNCEMENT of the Fifteenth Annual INTERDISCIPLINARY CANCER RESEARCH WORKSHOP to be held at the Doubletree Hotel, 300 Canal St., New Orleans, LA March 26, 1992. The Workshop will have four lectures presented by distinguished scientists who will discuss recent developments in several areas of cancer research. These lectures will be followed, in the afternoon session, by an extended discussion-workshop, stressing a general exchange of ideas and experience. This Workshop on the Cell Biology of Cancer is a prologue to the joint meeting of the International Cell Cycle and the Cell Kinetics Societies. This meeting will run >from March 27 through March 29, 1992. The speakers at the Workshop and their topics will be: Dr. Renato Baserga, Jefferson Cancer Center, Thomas Jefferson University. "Introduction to the Cell Cycle and Cancer" Dr. G. Barry Pierce, University of Colorado Health Sciences Center. "Programmed Cell Death: Possible Treatment for Cancer" Dr. W. H. Lee, University of Texas Health Sciences Center at San Antonio. "The Retinoblastoma Gene and Retinoblastoma" Dr. Manfred J. Lohka, University of Colorado Health Sciences Center. "Decision to Divide: A Conserved Mechanism of Cell Cycle Control" The Workshop is sponsored by the Cancer Association of Greater New Orleans, a United Way agency. It will be open to all interested persons; there will be no registration fee. Further information can be obtained from the Workshop organizer: Dr. Peter Politzer Department of Chemistry University of New Orleans New Orleans, Louisiana, 70148 Telephone (504) 286-6850 (For further information concerning the International Cell Cycle and the Cell Kinetics Societies' joint meeting, please contact: Dr. James Jeter, Department of Anatomy, Tulane Medical School, 1430 Tulane Avenue, New Orleans, LA, 70112; telephone: (504) 588-5255.) BASIN$ty address.txt --------------------------------------------------------------- Jorge M Seminario Bitnet%"jsmcm@uno" Department of Chemistry Internet%"seminari@cpwsca.psc.edu" University of New Orleans TEL: 504-286-7216 New Orleans, LA 70148 FAX: 504-286-6860 --------------------------------------------------------------- From chemistry-request@ccl.net Wed Jan 15 15:14:31 1992 Date: Wed, 15 Jan 92 15:03 EST From: "Scott Le Grand" Subject: Apology To: chemistry@ccl.net Status: R Hi, sorry about posting the message to Carmen Manella. I keep forgetting that our mailer automatically forwards things to the mailing list. Perhaps there should be a way to post a message to the list that directs all follow-ups exclusively to the original sender. Scott From chemistry-request@ccl.net Wed Jan 15 20:28:14 1992 Date: Thu, 16 Jan 92 12:18:12 +1000 From: mgw@stan.xx.swin.OZ.AU (Margaret Wong) To: CHEMISTRY@ccl.net Subject: computer-assisted synthesis Status: R Dear Chemists Are there any programs available which would be useful in the teaching of synthesis which would run on a PC or an IRIS or other unix based system. The class is at a graduate level (4th year of studies). Unfortunately the major factor on whether we can get a program illustrating computer-assisted synthesis is price. Our dept. ran into the red last year (1991) so we have real finacial restrictions put on yet again. Thanks Dr Margaret Wong (Swinburne Institute of Technology, Australia) From chemistry-request@ccl.net Wed Jan 15 21:31:16 1992 From: Dongchul Lim Subject: Re: computer-assisted synthesis To: chemistry@ccl.net (Computational Chemistry) Date: Wed, 15 Jan 92 21:20:19 EST Status: R Margaret Wong writes: > Dear Chemists > > Are there any programs available which would be useful > in the teaching of synthesis which would run on a PC > or an IRIS or other unix based system. The class > is at a graduate level (4th year of studies). > Unfortunately the major factor on whether > we can get a program illustrating computer-assisted > synthesis is price. Our dept. ran > into the red last year (1991) so we have real finacial > restrictions put on yet again. Check out CAMEO (Computer-Assisted Mechanistic Evaluation of Organic Reactions) from Prof. William L. Jorgensen group. CAMEO is an interactive programs which predicts the products of organic reactions given starting materials and conditions. Newer versions of CAMEO run only on VAX/VMS but some older versions work on other platforms also. The academic price is not too high, I guess. -Dongchul Lim Department of Chemistry Yale University lim@rani.chem.yale.edu