From tgm@SSD.intel.com Fri Sep 3 14:32:19 1993 Date: Fri, 3 Sep 93 21:32:19 PDT From: Timothy G. Mattson Message-Id: <9309040432.AA26243@SSD.intel.com> To: chemistry@ccl.net Subject: Parallel comp. chem. call for papers SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Parallel Computing in Computational Chemistry American Chemical Society Meeting San Diego, CA March 13-18, 1994 Purpose: This symposium will review the practice of computational chemistry on parallel computers. Two sessions are planned. The first will discuss specific applications of interest to practicing computational chemists. The second session will deal with issues and algorithms of interest to the creators of chemistry software for parallel computers. Sponsor: The Computers in Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (March 13-18) 1994 meeting of the American Chemical Society in San Diego, CA. While several invited papers are planned, there should be plenty of room for additional speakers as well. Please submit an abstract by October 29, 1993 to: Timothy G. Mattson Intel, Supercomputer Systems Division 5200 N.E. Elam Young Parkway Mail Stop C06-09 Hillsboro, OR 97124 - 6497 tgm@ssd.intel.com From siroiss@CERCA.UMontreal.CA Fri Sep 3 23:32:31 1993 From: siroiss@cerca.umontreal.ca (Suzane Sirois) Message-Id: <9309040832.AA26211@pellan.CERCA.UMontreal.CA> Subject: HIV-inhibitors To: chemistry@ccl.net Date: Sat, 4 Sep 1993 04:32:31 -0500 (EDT) Hi, dear netters, I have optimised the geometry of nevirapine, a novel highly specific inhibitor of HIV-1 reverse transcriptase, with a DFT program. Recently there was a publication in Science of the X-ray structure of the reverse transcriptase bound with nevirapine L.A.Kohlstaedt & al. Crystal structure at 3.5A resolution of HIV-1 reverse transcriptase complexed with an inhibitor, Science,vol.256, 1783-1789,(26 june 1992) My question is : is anybody has the pdb file of that structure I would like to calculate on the allosteric site bound with the inhibitor with DFT while the rest of the complex will be treated by ESP. I thank you in advance ************************************************* * Suzanne Sirois * * Office CERCA * * Theoretical Chemistry Groups * * Department of Chemistry * * University of Montreal * * P.O. 6128, Branch A * * Montreal, Quebec H3C 3J7 * * Canada * * * * tel: (514) 369-5228 * * e-mail: siroiss@pellan.cerca.umontreal.ca * * fax: (514) 343-7586 * *************************************************