From chemistry-request@ccl.net Tue Sep 17 11:04:55 1991 Date: Tue, 17 Sep 91 10:32:07 -0400 From: kxb3@po.CWRU.Edu (Kenneth Butenhof) To: chemistry@ccl.net Subject: Prediction of NMR chemical shifts from structure Status: R I would like to expand the range of the question posed to the LIST recently by Jean-Rene Alattia concerning calculation of ring current shifts of DNA bases. Q1) What is the current status of calculation of (relative) 1H or 13C chemical shifts (for DNA, Proteins or "small" molecules) from A) ab initio calculations B) semi empirical calculations C) molecular dynamics Q2) Is software currently available for STRUCTURE -> NMR chemical shifts I will summarize the responses I receive for the CHEMISTRY@OSC list. -- Ken Butenhof Department of Pediatrics Case Western Reserve University Cleveland, Ohio 44106 From chemistry-request@ccl.net Tue Sep 17 13:50:33 1991 Date: 17 Sep 91 13:31:00 EDT From: "STEPHEN R. HELLER" Subject: Sofwtare for review To: "chemistry" Status: R 17 September, 1991 Subject: Computer Software for Review As the Software Review Editor for the ACS Journal of Chemical Information and Computer Science (JCICS) I often get software for review in the journal. I have a few packages now in hand (see below) and I am looking for people who are willing to review the software. In return for the review you get to keep the software. The review should be completed in 1-2 months. The length of the review is 4-n double spaced typed pages. Sample reviews can be found in most of the recent issues of JCICS. I am trying this new method to find reviewers using this bulletin board. I hope it works. I reserve the right to abandon this if it is a problem, or inappropriate. I will not notify people if I have found a reviewer. I can be reached on INTERNET, or if necessary, by phone at 301-344-6055. I will be away most of the time from now until 30 September. Steve Heller The packages are: 1. Un-Plot-It automated Digitizing System for the IBM PC. 5 1/4 inch disks. Requires an HP or HP compatible plotter. 2. JMP Version 2. Software for Statistical Visualization on the Apple Macintosh. Requires Mac with hard disk, 2 MG memory, and System 4.2 or higher. From the SAS Institute. 3. Bretherick's Reactive Hazards Database, Version 1.00 for the IBM PC. Requires 640 K of memory, DOS 2.1 of higher, 6 MB of hard disk storage, and a EGA or Hercules monitor