From fisher@scripps.edu Thu Nov 12 12:44:23 1992 Date: Thu, 12 Nov 92 20:44:23 PST From: fisher@scripps.edu (Cindy Fisher) To: chemistry@ccl.net Subject: Carbohydrate structures I recall that a week or so ago there was a question regarding databases of carbohydrate structure. I finally got around to digging up some info. There are quite a few simple carbohydrate structures in the Cambridge Structural Database. If you're interested in a complicated carbohydrate, the Complex Carbohydrate Structural Database may have it. In the info I received from them in 1989, they had 2,000 entries and were hoping to have 4,000 by the end of 1991. They could be contacted at: Complex Carbohydrate Research Center University of Georgia 220 Riverbend Road Athens, GA 30602 phone: (404) 542-4401 fax: (404) 542-4412 email: CarbBank@UGA.bitnet Cindy =========================================================================== Cindy Fisher Department of Molecular Biology--MB4 The Scripps Research Institute 10666 North Torrey Pines Road La Jolla, CA 92037 E-mail to: fisher@scripps.edu From R091VK@FRCCSC21.bitnet Fri Nov 13 07:29:23 1992 Date: Fri, 13 Nov 92 12:16 FWT From: "Dipl. Chem. V. KARUTH" To: Computational Chemistry List Subject: TURBOMOL on IBM RS/6000 I would like to install TURBOMOL on a IBM RS/6000 Workstation to perform ab-initio calculations on organometallic compounds up to "large systems" like metalloporphyrins. So is there anyone out there who uses TURBOMOL ? I'am not only interested in the utilisation of the commercial version but also in an "older" sourcecode perhaps available on ftp servers or through the QCPE. Does anyone knows anything about this possibility ? My e-mail adress here at the Laboratoire de Chimie Quantique Strasburg is: karuth@quantix.u-strasbg.fr From jaeric@mtcamm.monsanto.com Fri Nov 13 02:58:00 1992 From: Jon A. Erickson Subject: LHASA summary To: chemistry@ccl.net (OSU Comp. Chem. List) Date: Fri, 13 Nov 92 8:58:00 CST Thanks to all who responded to my inquiry about LHASA. Here's a summary of the responses. ------------------------------------------------------------------------------ First, LHASA is a retrosynthetic program and not a synthetic, i.e. you give the chemical you want to produce as the input and the program then gives suggestions about routes how to get to the goal molecule. Second, to my knowledge LHASA is currently only running on VAX/VMS systems. When I visited Harvard last year a UNIX version where under development, but it is probably not finished yet. If you have further questions about LHASA, try email to either Al Long or Thomas Olsson at Harvard. The following email adresses will probably work: Long@layla.harvard.edu or olsson@layla.harvard.edu. --------------------------------------------------------------------- PLEASE CONTACT PROF. E.J. COREY AT HARVARD UNIVERSITY, WHO IS THE AUTHOR OF LHASA. HIS PHONE NO IS 617-495-4033. PLEASE LET ME KNOW IF YOU NEED ANY FURTHER INFORMATION. --------------------------------------------------------------------- Regarding LHASA: Try contacting lotto@lhasa.harvard.edu for your first leads. --------------------------------------------------------------------- Phone number of Alan K. Long 617 495 4283 (Department of Chemistry, Harvard) and 617 495 2351 Dept of Earth and Planetary Sciences. --------------------------------------------------------------------- I've heard a bit about LHASA program which has been being developed in Corey's group. Basically, it is a retro-synthetic analysis program. Contact lotto@lhasa.harvard.edu (lotto@128.103.96.63) for further information. He's a graduate student (sysadmin of lhasa) and I guess he's still in Corey's group if he didn't graduate yet. --------------------------------------------------------------------- LHASA was developed in the lab of E. J. Corey at Harvard and runs on VAX-VMS machines. It requires a Tektronix graphics display. An IBMPC running software like PCPLOT that emulates a Tektronix 4014 can also be used as a graphics display. There is a student version of LHASA written by Bob Stolow at Tufts University, Medford, MA 02155. Cost = $595. Runs on VAX also. Works well with PCPLOT as a tektronix emulator on a PC. Limited to a set of reactions that parallels those found in elementary organic texts, but still a powerful program. Hope this helps. --------------------------------------------------------------------- I have information on LHASA. I'll call you on Monday. Bob Stolow Department of Chemistry Tufts University Medford, MA 02155 (617) 627-3476 --------------------------------------------------------------------- Thanks for your interest in the LHASA program for computer-assisted synthetic analysis. We're mailing you a brochure that gives a little more information about the program. Unfortunately, though we're working on a conversion right now, the program does not yet run under Unix or DOS. It will run on any VAX?VMS system, however. Feel free to contact us if you want further information. Alan Long --------------------------------------------------------------------- ################################################################# # Jon Erickson e-mail: jaeric@mtcamm.monsanto.com # # Monsanto Company, U3E phone: (314) 694-1511 # # 800 N. Lindbergh Blvd. # # St. Louis MO, 63167 # # # # "What a waste it is to lose one's mind." --Dan Quayle # ################################################################# From radomski@mond1.ccrc.uga.edu Fri Nov 13 13:48:17 1992 To: chemistry@ccl.net Subject: Re: Carbohydrate structures Date: Fri, 13 Nov 92 18:48:17 -0500 From: radomski@mond1.ccrc.uga.edu Cindy Fisher wrote: >There are quite a few simple carbohydrate structures in the Cambridge >Structural Database. If you're interested in a complicated carbohydrate, >the Complex Carbohydrate Structural Database may have it. In the info I >received from them in 1989, they had 2,000 entries and were hoping to have >4,000 by the end of 1991. They could be contacted at: >Complex Carbohydrate Research Center >University of Georgia >220 Riverbend Road >Athens, GA 30602 which is correct. What is more, current (2.2) version of CCSD contains 8003 entries, and next version ought to have close to 20000. However, the structures of complex carbohydrates from the CCSD and from the Cambridge Structural Database differ in that only the latter offers truly 3D data. The CCSD contains only data on types and connectivity of monosaccharides for a given oligosac- charide polymer. Full bibliografic references are also present. Further info might be obtained from: Scott Doubet or Dana Smith, phone (206) 733-7183, fax (206) 733-7283, email 76424.1122@Compuserve.Com. Jan - --------------------- Jan P. Radomski Complex Carbohydrate Research Center University of Georgia 220 Riverbend Road Athens, GA 30602