From aono-pro@tansei.cc.u-tokyo.ac.jp Thu Sep 3 08:36:21 1992 Date: Thu, 3 Sep 92 21:36:00 JST From: Aono-pro To: chemistry@ccl.net Subject: Molecular orbital hybridization Hi, Does anyone show me the references which deal with the molecular orbital hybridization with a substrate and the change of the lectronic structure of the molecule? Especially the HOMO-LUMO gap is large for the molecules and is the gap reduced very much by intercting with substrates? Thanks in advance. Hitoshi Nejoh Aono Atomcraft Project aono-pro@tansei.cc.u-tokyo.ac.jp From milfeld@hermes.chpc.utexas.edu Thu Sep 3 14:58:19 1992 From: milfeld@hermes.chpc.utexas.edu (Kent F. Milfeld) Subject: Austin(TX) Molec. Design Meeting To: chemistry@ccl.net Date: Thu, 3 Sep 92 13:58:09 CDT ***************************************************** * * * Austin Molecular Design Meeting * * AMDM * * * * - Seminars in Molecular Design - * * * ***************************************************** First 1992 Announcement Scientists interested in molecular design are invited to attend a one day program of seminars, posters and vendor demos at the Univ. of Texas System's Center for High Performance Computing (CHPC) on Friday, Dec. 11. Both CHPC (UT) and the Institute for Molecular Design (U. of Houston) will co-host the meeting. Registration Fees are $30 before Nov. 18 ($15 students), and $50 after Nov. 18 ($25 students). Registration costs cover abstract book, lunch, refreshments, and finger-foods during poster session. For registration forms and announcement updates send e-mail to amdm@chpc.utexas.edu (Attn: Leslie Bockoven for registration, Dr. Kent Milfeld for administratia.) The emphasis of this gathering will be a fundamental and basic view of the fields which contribute to molecular design and modeling (Dynamics, NMR, X-ray Crystallography, etc.), and research within these areas relating to modeling and design. Scientific Program: Subject Dynamics, Thermodynamics Brownian Motion Dr. J. Andrew McCammon (U of Houston) Annealing/Structure Dr. B. Montgomery Pettitt (U of Houston) NMR Dr. Angela Gronenborn (NIH) X-ray Dr. Marvin Hackert (U of Texas, Austin) Quantum Simulations Dr. Peter Rossky (U of Texas, Austin) Modeling Force Fields (Unfilled) Density Functional Theory Dr. Stefan Estreicher, Texas Tech. Seminars in morning & afternoon; posters in late afternoon; demos all day. Talks will vary, 35-50 minutes, depending upon subject and number of speakers. The University of Texas System amdm@chpc.utexas.edu Center for High Performance Computing 1-800-262-2472 phone 10100 Burnet Rd. CMS 1.154 (512) 471-2445 fax Austin TX 78758-4497 \\_____/===\_____// Inst. for o O --0\ /0-- & Molec. /|/ (@) Design o-o _________________________ From tristan@Kodak.COM Thu Sep 3 15:56:32 1992 Date: Thu, 3 Sep 92 15:56:39 EDT From: tristan@Kodak.COM (James Nonnemacher) To: Chemistry@ccl.net Subject: HINT and CHEMICALC I'm looking for two programs referenced in the Journal of Computer Aided Molecular Design -- HINT, 5(1991)545-552, and CHEMICALC 5(1991)149-166 CHEMICALC appears to have been developed by the author(s) of the article, Takahiro Suzuki and calculates log p "based on the group contribution method." A newer version of the program, CHEMICALC2, "is capable of predicting both log P and the aqueous solubility from the structure of a molecule." The article does not statre if the author is selling or otherwise making this program available. HINT was also written by the authors of the paper and was written to evaluate interactions (such as docking) between small and large (biological) molecules, and to evaluate intramolecular interactions such as protein folding. Any information I can get on the availability of these two packages would be a appreaciated.