From chemistry-request@ccl.net Mon Aug 12 01:06:54 1991 Date: Mon, 12 Aug 91 00:55 EDT From: "Scott Le Grand" Subject: Molecular Surface Areas To: chemistry@ccl.net Status: R Quick question: What is the fastest molecular surface area algorithm currently available? Answer by e-mail or publicly. I will summarize all replies and repost them. I know about the standard approaches, but they seem too slow for my purposes. Thanks in advance, Scott From chemistry-request@ccl.net Mon Aug 12 04:20:42 1991 Date: Mon, 12 AUG 91 09:11:07 BST From: HCART%VAX.OXFORD.AC.UK@OHSTVMA.ACS.OHIO-STATE.EDU To: CHEMISTRY@ccl.net Subject: Applications of AI in science. Status: R As background information for a proposed book, I am collecting details on current, and projected, applications of Artificial Intelligence in science. I am keen to hear from any worker (academic, commercial or other) who is working on, or plans to work on what they would regard as an application of AI to such fields as chemistry, physics, the life sciences, image analysis, etc. I do not need extensive information on how particular problems are tackled - just an outline of the problem, and how you see it being resolved using AI. Nor am I interested only in problems in which AI can be shown to be of definite value; I would also be interested to hear of problems which you think might be amenable to AI methods, even if no one has tried using AI on them yet. Any material to be published - which will be described in the most general terms only - will be cleared first with the originator. I would be grateful for any information the net can provide. Thanks. Dr. Hugh Cartwright, Physical Chemistry Laboratory, Oxford University, Oxford, UK OX1 3QZ. Tel (0865)-275483/275400 FAX (0865)-275410 e-mail HCART@vax.oxford.ac.uk From chemistry-request@ccl.net Mon Aug 12 14:37:46 1991 Date: Mon, 12 Aug 91 13:23:31 CDT From: eades@phobos.cray.com (Robert Eades) To: chemistry@ccl.net Subject: GRADUATE STUDY FELLOWSHIP AWARDS IN COMPUTATIONAL CHEMISTRY Status: R [The following is from the Theoretical Chemistry News, Vol. 12, No. 1 which is the bulletin of the Subdivision of Theoretical Chemistry of the ACS.] GRADUATE STUDY FELLOWSHIP ANNOUNCEMENT CRAY RESEARCH FELLOWSHIPS IN COMPUTATIONAL CHEMISTRY The Division of Physical Chemistry, American Chemical Society announces a competition for three graduate fellowships in computational chemistry (or related disciplines) for the 1991-92 school year. Funded by Cray Research, Inc., these graduate fellowships will provide a cash stipend of $5,000 per student per school year to supplement their normal financial aid. The Cray Research Fellowships will be awarded on a competitive basis to graduate students in the research/dissertation stage of their doctoral program. The Subdivision of Theoretical Chemistry will manage the selection and awarding process. The goal of this fellowship program is to encourage graduate studies in computational chemistry. The focus is on innovative developments and applications of methods in theoretical chemistry or related disciplines, with emphasis on large-scale numerical calculations or simulations. Applications, no longer than five typewritten pages, should include the following items: * Definition of the proposed research project and explanation of its scientific importance. * Proposed use of the grant monies, with approximate expenditure levels; uses may include travel, equipment purchases, living expenses, etc. * Description of why high performance scientific computing is critical to the proposed research, and an estimate of the computing resources needed expressed in Cray Research Y-MP cpu hours). * Two letters of recommendation, including one from the student's advisor, along with vita and graduate transcript. Recipients of the Cray Research Fellowships will be recognized at the national ACS awards meeting. Applications must be postmarked no later than AUGUST 31. Forward applications to: Kenneth D. Jordan Dept. of Chemistry University of Pittsburgh Pittsburgh, PA 15260 JORDAN@CPWSCA.PSC.EDU.