From dolg@dirac.mpi-stuttgart.mpg.de Wed Oct 5 06:17:25 1994 Received: from MAILER.MPI-STUTTGART.MPG.DE for dolg@dirac.mpi-stuttgart.mpg.de by www.ccl.net (8.6.9/930601.1506) id GAA17685; Wed, 5 Oct 1994 06:17:01 -0400 Received: from edv.mpi-stuttgart.mpg.de (wotan.mpi-stuttgart.mpg.de) by MAILER.MPI-STUTTGART.MPG.DE (PMDF V4.3-7 #6658) id <01HHWYR4S4U88Y573C@MAILER.MPI-STUTTGART.MPG.DE>; Wed, 5 Oct 1994 11:16:49 WET Received: by edv.mpi-stuttgart.mpg.de (5.65/DEC4.3/MPI2.2s) id AA08258; Wed, 5 Oct 1994 11:16:45 +0100 Received: by softix.mpi-stuttgart.mpg.de (5.65/DEC-Ultrix4.3/MPI2.1c) id AA11115; Wed, 5 Oct 1994 11:16:44 +0100 Received: by dirac.mpi-stuttgart.mpg.de.noname (4.1/SMI-4.1) id AA04750; Wed, 5 Oct 94 11:12:55 +0100 Date: Wed, 05 Oct 1994 11:12:55 +0100 From: dolg@dirac.mpi-stuttgart.mpg.de (Michael Dolg) Subject: Calculations on Lanthanide Compounds To: chemistry@ccl.net Message-id: <9410051012.AA04750@dirac.mpi-stuttgart.mpg.de.noname> Content-transfer-encoding: 7BIT Dear Netters, together with H. Stoll (University of Stuttgart) I'm currently preparing a review on Electronic Structure Calculations for Molecules with Lanthanide Atoms (La (Z=57) - Lu (Z=71)). If you have any recent work which you think should be considered, please either send a preprint or point out the reference to me. I'm especially interested in 1) relativistic ab initio calculations including electron correlation, if possible, e.g. pseudopotential or all-electron work. 2) semiempirical calculations like INDO/1 or INDO/S-CI or REX. 3) density functional calculations. Please reply to me directly. Best regards, Michael Dolg Michael Dolg Max-Planck-Institut fuer Physik komplexer Systeme Heisenbergstr. 1 D-70569 Stuttgart Germany e-mail: dolg@dirac.mpi-stuttgart.mpg.de From Jeffrey.Gosper@brunel.ac.uk Wed Oct 5 11:17:27 1994 Received: from monge.brunel.ac.uk for Jeffrey.Gosper@brunel.ac.uk by www.ccl.net (8.6.9/930601.1506) id LAA22205; Wed, 5 Oct 1994 11:06:44 -0400 Received: from chem-pc-13.brunel.ac.uk by monge.brunel.ac.uk with SMTP (PP) id <09539-0@monge.brunel.ac.uk>; Wed, 5 Oct 1994 16:06:10 +0100 Date: Wed, 5 Oct 1994 16:06:06 BST From: Jeffrey J Gosper Reply-To: Jeffrey.Gosper@brunel.ac.uk Subject: Mopac reaction pathway animator for Windows To: chemistry@ccl.net Message-ID: Priority: Normal MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Dear fellow computational chemists, I am now making a test version of my program available to interested parties. Those who have contacted me directly should have received information on how to obtain the program, if you haven't, or haven't contacted me as yet, please contact me. I am also interested to know in what situations people would be interested in a Windows molecular animator. E.g. visualization of an optimization, or dynamics run, for research/teaching/presentation, etc. Cheers from Brunel Jeff Gosper From rao@skcla.monsanto.com Wed Oct 5 12:17:31 1994 Received: from tin.monsanto.com for rao@skcla.monsanto.com by www.ccl.net (8.6.9/930601.1506) id LAA23239; Wed, 5 Oct 1994 11:55:06 -0400 Received: from SKCLA.DECnet MAIL11D_V3 by tin.monsanto.com (5.65/Monsanto1.5) id AA10612; Wed, 5 Oct 1994 10:53:45 -0500 Date: Wed, 5 Oct 1994 10:53:43 -0500 Message-Id: <9410051553.AA10612@tin.monsanto.com> From: rao@skcla.monsanto.com (Shashi, Drug Design, K-201/1825 ; 708-982-4545) To: "CHEMISTRY@ccl.net"@TIN.monsanto.com Cc: RAO@ccl.net Subject: Chicago computational chemistry club meeting September 30, 1994 Chicago Computational Chemistry Club (CCCC) Dear CCCC participant, The next seminar talk under the CCCC auspicies will be held on Wednesday, the 26th October, 1994 at the Chicago Technology Park, as outlined below. Speaker : Paul A. Bash Argonne National Laboratories Title : Computer Simulation of Enzyme Reactions Venue : Chicago Technology Park, 2201 West Campbell Park Drive Chicago IL 60612. Pizza and soft drinks will be served from 6:30 - 7:30. Please give us a call or e-mail, if you can make it (Shashi Rao: 708-982-4545, e-mail : rao@ddix4.monsanto.com ; Ray Willis: (e-mail : u08447@uicvm.uic.edu 312-829-7252). If you cannot attend, please call anyway to confirm or change your address. Hope to see you again soon. Best wishes, Shashi Rao ================================================================ The Chicago Computational Chemistry Club Presents Paul A. Bash Argonne National Laboratories Computer Simulation of Enzyme Reactions Wednesday, October 26, 1994, 7:30 p.m. Abstract: ======== A combined Quantum Mechanics (MOPAC) and Molecular Mechanics (CHARMM) method that is suitable for the study of the detailed atomic mechanisms associated with enzyme reactions has been developed. This method has recently been implemented on a 128 node IBM SP1 and applied to the reaction catalysed by the enzyme Malate Dehydrogenase which interconverts malate and oxaloacetate in the citric acid cycle. We determined the complete minimum energy surface for the hydride and proton transfer reactions associated with the mechanism for this enzyme. The results suggest a concerted reaction with a single transition state for the hydride and proton transfers during the conversion of malate to oxaloacetate. In addition to this minimum energy analysis, methods to determine relative binding free energies for native and mutant enzyme transition states will be discussed. Directions : =========== Take Eisenhower expressway (Interstate 290) West from Interstate 90/94. Exit Damen Avenue (South) to Harrison St. (West). Turn left on Leavitt Avenue (there is a stop sign at the Harrison-Leavitt intersection). The Chicago Technology park is half a block away, on West Campbell Park Drive. For any further clarifications, please call Ray Willis directly. From vijaya@chem.psu.edu Wed Oct 5 17:24:05 1994 Received: from PSUVM.PSU.EDU for vijaya@chem.psu.edu by www.ccl.net (8.6.9/930601.1506) id QAA29307; Wed, 5 Oct 1994 16:55:00 -0400 From: Received: from portal.chem.psu.edu by PSUVM.PSU.EDU (IBM VM SMTP V2R2) with TCP; Wed, 05 Oct 94 16:54:18 EDT Received: from xeno.chem.psu.edu by portal.chem.psu.edu (AIX 3.2/UCB 5.64/RS6000-Server-1.0) id AA20374; Wed, 5 Oct 1994 16:56:13 -0400 Received: by xeno.chem.psu.edu (AIX 3.2/UCB 5.64/Client-1.0) id AA20445; Wed, 5 Oct 1994 16:55:10 -0400 Date: Wed, 5 Oct 1994 16:55:10 -0400 Message-Id: <9410052055.AA20445@xeno.chem.psu.edu> To: CHEMISTRY@ccl.net Subject: hyperchem Cc: MAILSERV@ccl.net Can someone tell me how to obtain a copy of hyperchem and how much does it cost? Also, is this program capable of giving electrostatic charges on a molecule by doing ESP fitting (not the Mullike charges). Any information about hyperchem will be highly appreciated. Thanks vijaya Kumar vijaya@chem.psu.edu From HUTCHINS%cmda@randb.abbott.com Wed Oct 5 18:18:56 1994 Received: from abtlabs.abbott.com for HUTCHINS%cmda@randb.abbott.com by www.ccl.net (8.6.9/930601.1506) id RAA29757; Wed, 5 Oct 1994 17:25:49 -0400 From: Received: from randb.pprd.abbott.com (randb.abbott.com) by abtlabs.abbott.com with SMTP id AA16878 (5.65c/IDA-1.4.4 for ); Wed, 5 Oct 1994 16:22:46 -0500 Received: from RANDB.PPRD.Abbott.Com (HUTCHINS@CMDA) by RANDB.PPRD.Abbott.Com (PMDF V4.3-7 #5551) id <01HHX9IQU50WE6RH8I@RANDB.PPRD.Abbott.Com>; Wed, 5 Oct 1994 16:25:34 CDT Date: Wed, 05 Oct 1994 16:25:34 -0500 (CDT) Subject: Postdoctoral Position To: chemistry@ccl.net Message-Id: <01HHX9IQWA6QE6RH8I@RANDB.PPRD.Abbott.Com> X-Vms-To: RANDB::IN%"chemistry@ccl.net" Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Content-Transfer-Encoding: 7BIT The Molecular Modeling group of the Department of Structural Biology at Abbott Laboratories has a postdoctoral position available immediately. The position requires a creative individual with a recent Ph.D. in Chemistry, or a related field. The position will involve research on ligand-protein interactions and the development of new methods to aid in drug discovery. The successful candidate will work independently and will have the opportunity to collaborate with the various therapeutic areas at Abbott Laboratories. Knowledge of the full-range of molecular modeling tools for the modeling and simulation of ligands and proteins is highly desired. A good knowledge of organic chemistry, or biophysics, is preferred. To apply, send curriculum vitae to: Charles Hutchins, Abbott Laboratories, D46Y-AP9A, Abbott Park, IL 60064 Abbott Laboratories is a world-wide leader in the development of new diagnostic methods and pharmaceutical agents. We are located in the fastest growing county in Illinois about 30 miles north of Chicago, affording lifestyles and cultural attractions ranging from the rural to those of downtown Chicago. From afj@DrMemory.nuc.ucla.edu Wed Oct 5 19:17:31 1994 Received: from DrMemory.nuc.ucla.edu for afj@DrMemory.nuc.ucla.edu by www.ccl.net (8.6.9/930601.1506) id SAA00881; Wed, 5 Oct 1994 18:47:05 -0400 Received: by DrMemory.nuc.ucla.edu id AA02700 (5.65c/IDA-1.4.4 for CHEMISTRY@ccl.net); Wed, 5 Oct 1994 15:46:50 -0700 Date: Wed, 5 Oct 1994 15:46:50 -0700 From: Andy Jacobson Message-Id: <199410052246.AA02700@DrMemory.nuc.ucla.edu> To: CHEMISTRY@ccl.net Subject: Organic chemistry mailing list address (Dr.) S. Shapiro wrote: >Ladies and Gentlemen: > > Some timne ago on CCL I read a posting informing us that there existed >an organic chemistry newsgroup that could be reached at > > orgchem@extreme.chem.rpi.edu > >However, after sending a note to that e-mail address, I received a message >that that address does not exist. I should probably set this straight here. The address does exist. I get mail from it all the time. Unfortunately, the way the list is set up, some of the mail sent out to bad adresses occasionally bounces back to the original sender This is a general purpose discussion group in organic chemistry. Address to the "mail exploder" : orgchem@extreme.chem.rpi.edu Address for SUBSCRIPTION REQUESTS: orgreq@extreme.chem.rpi.edu The list is coordinated by Curt Breneman, RPI Chemistry Dept. (breneman@xray.chem.rpi.edu). I'm sorry if my earlier post created any confusion. -A.J. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Andy Jacobson Dept. Pharmacology / Div. Nuclear Medicine and Biophysics CHS B2-086 UCLA School of Medicine Phone:310-825-8584 Los Angeles, CA 90024-6948 Fax: 310-825-4517 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ From hurst@hyper.hyper.com Wed Oct 5 20:17:32 1994 Received: from seraph.uunet.ca for hurst@hyper.hyper.com by www.ccl.net (8.6.9/930601.1506) id TAA01109; Wed, 5 Oct 1994 19:27:59 -0400 Received: from hyper by mail.uunet.ca with UUCP id <105579-3>; Wed, 5 Oct 1994 19:28:05 -0400 Received: by hyper.hyper.com.hyper.com (931110.SGI/890607.SGI) (for ccl.net!CHEMISTRY) id AA23482; Wed, 5 Oct 94 19:27:07 -0400 Date: Wed, 5 Oct 1994 19:27:07 -0400 From: hurst@hyper.hyper.com (Graham Hurst) Message-Id: <9410052327.AA23482@hyper.hyper.com.hyper.com> To: , CHEMISTRY@ccl.net Subject: Re: CCL:hyperchem vijaya Kumar asks: > Can someone tell me how to obtain a copy of hyperchem and how much > does it cost? You can purchase it from a dealer - send email to info@hyper.com to be put in touch with one and to get more information. The suggested retail prices are US$1995 (commercial) and US$995 (government and education). > Also, is this program capable of giving electrostatic charges on a molecule > by doing ESP fitting (not the Mullike charges). It can calculate Mulliken charges and electrostatic potentials, but it does not calculate ESP charges. (When you add ChemPlus to HyperChem you can also calculate Gasteiger-Marsili charges.) Hope this helps, Graham ------------ Graham Hurst (hurst@hyper.com) Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com