From CHMORA@LSUVAX.SNCC.LSU.EDU Sun Feb 5 02:37:09 1995 Received: from sn01.sncc.lsu.edu for CHMORA@LSUVAX.SNCC.LSU.EDU by www.ccl.net (8.6.9/930601.1506) id CAA11311; Sun, 5 Feb 1995 02:04:38 -0500 Received: from LSUVAX.SNCC.LSU.EDU by LSUVAX.SNCC.LSU.EDU (PMDF V4.2-14 #3426) id <01HMO79NEOPO8WY7I2@LSUVAX.SNCC.LSU.EDU>; Sun, 5 Feb 1995 01:06:55 CST Date: Sun, 05 Feb 1995 01:06:55 -0600 (CST) From: CHMORA@LSUVAX.SNCC.LSU.EDU Subject: Mopac and electron densities. To: chemistry@ccl.net Message-id: <01HMO79NEOPQ8WY7I2@LSUVAX.SNCC.LSU.EDU> X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear colleagues: I'm using MOPAC6 to calculate the atomic electron density in indole. I found that the atomic electron densities calculated by MOPAC are quite different from those reported in the literature (Theoret. Chim. Acta, 1970, 16, 22-32). For instance, Mopac reports that the electron density for the N atom in indole is 5.2213 (using AM1) while the one reported in the literature is 1.69. Could anybody please tell me why the huge difference? I'll post a summary. Thanks a lot in advance. Guillermo. =============================================================================== Guillermo A. Morales Phone:(504) 388-2706 Chemistry Department Fax: (504) 388-3458 Louisiana State University Baton Rouge, LA. 70803-1804 E-mail: chmora@sn01.sncc.lsu.edu U.S.A. =============================================================================== =============================================================================== ========= ============ ======== /// //////// /// /// ============= ======= /// /// /// /// ============== ====== /// //////// /// /// =============== ===== /// /// /// /// ================ ==== /////// //////// ///////// ================= === ================== =============================================================================== ===============================================================================  From WADE@EMBL-Heidelberg.DE Sun Feb 5 15:37:10 1995 Received: from Eros.EMBL-Heidelberg.DE for WADE@EMBL-Heidelberg.DE by www.ccl.net (8.6.9/930601.1506) id PAA15159; Sun, 5 Feb 1995 15:31:10 -0500 Received: from EMBL-Heidelberg.DE by EMBL-Heidelberg.DE (PMDF V4.3-7 #2491) id <01HMPE1S3BYUFZLZ74@EMBL-Heidelberg.DE>; Sun, 5 Feb 1995 21:30:59 +0100 Date: Sun, 05 Feb 1995 21:30:59 +0100 From: Rebecca Wade Subject: workshop on protein-ligand interactions To: chemistry@ccl.net Message-id: <01HMPE1S3BYWFZLZ74@EMBL-Heidelberg.DE> X-FAX-defaults: /STN=+49 6221 387 0/SFN=+49 6221 387 306 X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT ************************************************************** Workshop on PROTEIN-LIGAND INTERACTIONS: Theoretical Approaches on April 6-7, 1995 at the European Molecular Biology Laboratory, Heidelberg, Germany ************************************************************** The workshop will address biophysical aspects of molecular recognition focusing on the interactions of proteins with other molecules such as drugs, nucleic acids and proteins. Topics will include: Intermolecular force fields; Ligand docking; Drug design; Protein hydration; Molecular Simulation; Neural Networks. Speakers will include: A Buckingham, Cambridge P. Goodford, Oxford K. Gubernator, Basel G. Klebe, Ludwigshafen A. Martin, London P. Wolynes, Illinois Contributions for oral and poster presentations are invited. Registration forms are available from: A. Reetsmann, Molecular Biophysics (0810) German Cancer Research Centre Im Neuenheimer Feld 280 69120 Heidelberg, Germany Tel. (+49) 6221 - 422372 Fax (+49) 6221 - 422333 email: A.Reetsmann@dkfz-heidelberg.de or on the World Wide Web: http://genome.dkfz-heidelberg.de/ Deadline for receipt of abstracts is March 10, 1995 Deadline for receipt of registration forms is April 1, 1995 Organizing Committee: R. Wade, H. Bohr and M. Reczko Sponsored by the European Union, EMBL and the German Cancer Research Centre *********************************************************** From CHMIGORN@NUSVM.NUS.SG Sun Feb 5 20:37:12 1995 Received: from phem3 for CHMIGORN@NUSVM.NUS.SG by www.ccl.net (8.6.9/930601.1506) id UAA17117; Sun, 5 Feb 1995 20:01:29 -0500 Received: from NUSVM.NUS.SG (MAILER@NUSVM) by phem3.acs.ohio-state.edu (PMDF V4.2-13 #5888) id <01HMPAWX1EV48Y91RB@phem3.acs.ohio-state.edu>; Sun, 5 Feb 1995 20:01:19 EDT Received: from NUSVM.NUS.SG (NJE origin CHMIGORN@NUSVM) by NUSVM.NUS.SG (LMail V1.2a/1.8a) with RFC822 id 5750; Sat, 4 Feb 1995 08:45:21 +0800 Date: Sat, 04 Feb 1995 08:42:43 +0700 (SST) From: "I.Novak" Subject: DIFFUSE FUNCTIONS FOR BR AND OTHER HEAVY ATOMS To: CHEMISTRY@ccl.net Message-id: <01HMPAWX1EV68Y91RB@phem3.acs.ohio-state.edu> Content-transfer-encoding: 7BIT Dear netters, does any of you have references for diffuse function parameters for atoms heavier than Cl, I am interested in particular in Br and I. The functions for Br etc. should be compatible with 6-31g or 6-311g basis and their diffuse functions. Thanks! Dr I.Novak,Dept.of Chemistry, NUS, Singapore 0511 bitnet: chmigorn@nusvm internet:chmigorn@nus.sg