From chemistry-request@ccl.net Mon May 20 15:43:56 1991 Date: Mon, 20 May 91 14:11:31 CDT From: gmeinder@gravity.cray.com (Julie Gmeinder) To: CHEMISTRY@ccl.net Subject: Job Posting-Cray Research Status: R Cray Research, Inc. UniChem Development Group Position Description - Post-Sales Support Specialist General Description The Post-sales Support Specialist will assist UniChem customers in installing and using Cray's integrated computational chemistry environment. She/he will deal with customers on the phone and on-site. Persons holding this position are expected to have strong oral communication skills, learn quickly, be able to learn the basic and advanced interface and chemistry features of the software product, be able to work with minimal supervision and be flexible in the kinds of new skills they can learn. Qualifications Education - Bachelor's or master's degree or equivalent in chemistry. Preference will be given to applicants with a chemistry degree and a minor in computer science or strong computer science experience. Work experience - Preference will be given to candidates with at least two years of professional experience which can include employment during graduate school. We will consider recent graduates with the necessary experience from work during their school years. Requisite knowledge, skills and abilities: Familiarity with quantum, organic and computational chemistry Familiarity with computers either as an advanced user or as a programmer Familiarity with Unix Comfort with scientific and technical concepts Excellence in oral and written communication Ability to become expert at using an integrated chemistry system Excellent "people skills;" able to elicit information from people, to give information clearly; good listener to people system problems. Major Duties and Responsibilities Learn to use UniChem and to systematically diagnose problems in using it. Assist users in using UniChem system: answer questions on product, chemistry, and general information such as when a new release will be available. Be able to walk users through systematic usage and debugging scenarios. Be able to elicit details and organize them in order to propose a response or to report a problem to developers. Deliver some on-site training to new customers. The training course will be prepared by others. Take responsibility for informing the development team of major problems raised by users, trends in problems, features desired by users and so forth. Attend development team meetings to stay up to date on product. Develop relationships with the field organization to support their pre- and post-sales efforts. Maintain list of bugs and workarounds to help field people do demonstrations. Potential Growth Areas Application Analyst Scientific Programmer/Developer Sales and Marketing Interested persons respond to: Elaine N. Frankowski, Ph.D. UniChem Development Manager 655-E Lone Oak Drive Eagan, MN 55121 Phone: (612) 683-3683 Fax: (612) 683-3099 From chemistry-request@ccl.net Mon May 20 16:20:24 1991 Date: Mon, 20 May 91 15:54 EDT From: "Scott Le Grand" Subject: Chou-Fasman secondary structure prediction To: chemistry@ccl.net Status: R Hi, I am aware that Chou-Fasman secondary structure prediction is about 60-65% accurate under normal circumstances. How accurate is it if one made all the predicted assignments correctly? ie, of the three choices listed as probable, the correct choice is ALWAYS made. In essence, what is its objective failure rate at predicting secondary class tendencies, rather than its failure rate during subjective assignment based on these tendencies. Scott Le Grand From chemistry-request@ccl.net Mon May 20 18:57:41 1991 Date: Mon, 20 May 91 22:55 BST From: AMG0290@vax1.app-maths.queens-belfast.ac.uk To: CHEMISTRY Subject: Nuclear Configurations in Polyatomic Molecules Status: R I have been asked by a colleague to generate an SCF wavefunction for camphor with the quantum chemistry code SWEDEN which I use. In principle there is no difficulty as I have a number of Gaussian basis sets avaiable. However, I do n't know where to look for the nuclear co-ordinates for the equilibrium configuration. Does anyone know of a source, electronic or otherwise where information is held on this size of molecule. Thanks in advance, Charles Gillan Queen's University of Belfast, Ireland. From chemistry-request@ccl.net Mon May 20 19:15:26 1991 Date: Mon, 20 May 91 18:42:30 EST From: Shaun Black Subject: Chou Fasman Prediction of Protein Secondary Structure To: Scott LeGrand Status: R Scott, The "% correct" is an apples-and-oranges number, because there are a variety of "quality indices" out there. Each of them will report a % correct on the basis of its scoring equation. Seven such indices are indicated in Schulz and Shirmer "Principles of Protein Structure" (Springer-Verlag New York 1979) pp. 122-130. Other references that may be of interest can be found in Fasman's review "Prediction of Protein Structure and the Principles of Protein Conformation" (Plenum Press, New York 1990) pp. 193-316, and 391-416. Let me know if any further discussion might be needed. -Shaun =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= Shaun D. Black | Bitnet: black@ohstphrm.bitnet Ohio State University | Internet: black@ohstphrm.pharmacy.ohio-state.edu College of Pharmacy | Phone: (614) 292-3925 500 West 12th Avenue | FAX: (614) 292-2435 Columbus, OH 43210-1291 | :-) =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From chemistry-request@ccl.net Mon May 20 19:33:43 1991 Date: Mon, 20 May 91 16:08:35 PDT From: fisher@scripps.edu (Cindy Fisher) To: chemistry@ccl.net Subject: Camphor coords Status: R A quick look at the Cambridge Data Base showed numerous derivatives are registered there. A more thorough search might turn up the coordinates you need, if you have access to it. Cindy Fisher Dept. of Molecular Biology Research Institute of Scripps Clinic La Jolla, CA 92037 From chemistry-request@ccl.net Mon May 20 22:28:13 1991 Date: Mon, 20 May 91 22:00:07 EDT From: shenkin@avogadro.barnard.columbia.edu (Peter S. Shenkin) To: BLACK@OHSTPHRM.PHARMACY.OHIO-STATE.EDU, chemistry@ccl.net Subject: Re: Chou Fasman Prediction of Protein Secondary Structure Status: R See also Garnier's recent review in CABIOS, 7:133-142,1991, entitled, "The Protein Structure Code: What Is Its Present Status?" -P. -- ************************f*u*cn*rd*ths*u*cn*gt*a*gd*jb************************* Peter S. Shenkin, Department of Chemistry, Barnard College, New York, NY 10027 (212)854-1418 shenkin@avogadro.barnard.columbia.edu shenkin@cunixc.BITNET ***"In scenic New York... where the third world is only a subway ride away."**