From chemistry-request@ccl.net Fri May 10 05:05:26 1991 Date: Fri, 10 May 91 10:10:32 CET From: "Jan P. Radomski" Subject: Best comput. results for saturated pentagonal-ring molecules To: "Comp.Chem.List" Status: R Hello CompuChem Fellows, What are the best computational (ab initio, semiempirical) results so far published for geometries and pseudorotational behavior of cyklopentane and other saturated, five-membered rings including one or more heteroatoms? I am especially interested in thiophene, pyrole, and furane derivatives. But also in diazolidine, oxazolidine and thiazolidine rings. The cornucopia of data provided in the Appendices to the Stuart's PM3 paper includes surprisingly small number of those. The best results for cyclo- pentane I managed to unearth, are Cremer's and Pople's data of JACS 97 (1975) 1354 ff. But certainly, with the increase in popualrity of ab initio methods, they were bettered many times since. Best regards, Jan P. Radomski Chemistry Department, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland. From chemistry-request@ccl.net Fri May 10 13:26:01 1991 Date: Fri, 10 May 91 12:53:13 EDT From: Ting-Hua Tang To: CHEMISTRY@ccl.net Subject: HOW TO GET A MOSOL CRAY VERSION? Status: R I wonder if somebody can tell me from where I can get a "MOSOL" (Cray XMP version). From chemistry-request@ccl.net Fri May 10 17:47:15 1991 Date: Fri, 10 May 91 17:15:26 EDT From: Shi Yi Yue To: chemistry@ccl.net Subject: Force Constant Calculations by different Gaussians (80->90) Status: R Hi, I will be very appreciated if someone could point out that there has been any approvements from Gaussian 80, 82, 86, 88 to Gaussian 90 for the calculation of the Force Constant. The reason for asking this question is that what I have in hand is Gaussian 80. But what I want to carry out is some bond constants from the combination of {C, N, O}. I hope Gaussian 80 is not too old for this job. By the way, I think STO-3G is OK for this calculation because of the size of the molecules I have to calculate. Any comments, any suggestions? Thank you in advance! ------------------ Shi-Yi Yue Ph.D. Biotechnology Research Institute | Phone: (514) 496-6338 6100 Royalmount Avenue | Fax: (514) 496-6232 Montreal Quebec Canada H4P 2R2 | E-mail: shiyi@bri.nrc.ca From chemistry-request@ccl.net Fri May 10 23:08:13 1991 Date: Fri, 10 May 91 17:38:23 -0700 From: youkha@bioc1.biosym.com (Philippe Youkharibache) To: CHEMISTRY@ccl.net Status: R Postdoctoral Position - Molecular Structure and Dynamics Analysis A Postdoctoral position is available now at Biosym to work, in a multidisciplinary team of scientists and computer scientists, on the design of a new and very general Molecular Structure and Dynamics software system to study structural, energetic and dynamic properties of a range of molecular systems of Biological interest. The project is funded for four years, and will cover a number of key chemical and biochemical problems in the field of Drug Design and protein engineering and will require creativity for defining new analysis methods to give insight into molecular structure and dynamic processes. Candidates should have a strong background in Molecular Dynamics calculations and a good experience with Fortran and/or C programming. Interested individuals should send a CV, and three reference letters to: Dr. Philippe Youkharibache Biosym Technologies Inc. 10065A Barnes Canyon Road San Diego, CA 92121 ( I will be at the Molecular Graphics Society meeting - Chapel Hill NC - May 13-17. Interested candidates could contact me there) E-mail address: youkha@biosym.com