From owner-chemistry@ccl.net Tue Jun 20 09:16:50 1995 Received: from goggins.bath.ac.uk for I.H.Williams@bath.ac.uk by www.ccl.net (8.6.10/930601.1506) id JAA06433; Tue, 20 Jun 1995 09:16:39 -0400 Received: from bath.ac.uk (actually host mary.bath.ac.uk) by goggins.bath.ac.uk with SMTP (PP); Tue, 20 Jun 1995 14:12:54 +0100 Date: Tue, 20 Jun 95 14:13:46 BST From: I H Williams To: chemistry@ccl.net Subject: Lectureship in (Computational?) Inorganic Chemistry at Bath Message-ID: <9506201413.aa19348@mary.bath.ac.uk> University of Bath School of Chemistry Lectureship in Inorganic Chemistry To start on 1 September 1995 or as soon as possible thereafter. The School has a strong commitment to both teaching and research, and it is envisaged that the research interests of the person appointed will complement the existing strengths of the School. For info see: http://www.bath.ac.uk/Departments/Chem/PGProspectus/pgpros.html *** Applications from candidates with research interests in computational inorganic chemistry would be especially welcome. The appointment will be made on the Lecturer Grade A scale currently 15,154 - 19,848 GBP per annum, or Lecturer Grade B scale 20,677 - 26,430 GBP per annum. Informal enquiries may be made to either Prof. M. Green (tel. +44-1225-826443) or Dr B.J. Brisdon (tel. +44-1225-826517) or by e-mail to Prof. I.H. Williams (i.h.williams@bath.ac.uk) Application forms and further particulars are available from Peter J. Hill, Director of Personnel, University of Bath, Bath BA2 7AY (tel: +44-1225-826026; fax: +44-1225-826559; p.j.hill@bath.ac.uk) quoting reference 95/130. Closing date for applications: 7 July 1995 From owner-chemistry@ccl.net Tue Jun 20 09:31:49 1995 Received: from ruucv1.chem.ruu.nl for jerry@RUUCJ2.chem.ruu.nl by www.ccl.net (8.6.10/930601.1506) id JAA06580; Tue, 20 Jun 1995 09:28:03 -0400 Received: from RUUCJ2 by ruucv1.chem.ruu.nl (5.65/4.13) with SMTP id AA07503; Tue, 20 Jun 1995 15:28:03 +0200 Received: by RUUCJ2 (931110.SGI/911001.SGI) for @RUUCV1.chem.ruu.nl:chemistry@ccl.net id AA03911; Tue, 20 Jun 95 15:27:53 +0100 From: jerry@RUUCJ2.chem.ruu.nl (Jerry Thomas) Message-Id: <9506201427.AA03911@RUUCJ2> Subject: Electronic Glycosciences Conference To: chemistry@ccl.net Date: Tue, 20 Jun 1995 15:27:51 +0100 (WDT) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 724 Dear Colleagues, The First Electronic Glycoscience Conference (EGC-1) will be held on the Internet from Sept 18 - Oct 13, 1995. This international conference will cover a broad range of disciplines related to carbohydrate and glycoconjugate molecules including chemical, physical, biological and medical areas using theoretical, experimental and computational approaches. I am organizing the section on Molecular Modeling, Design and Informatics. If you think you might be interested in participating in this 'virtual' conference, please contact me or view the full meeting announcement by gopher . Thanks for reading this message. Jerry Thomas jerry@boc.chem.ruu.nl From owner-chemistry@ccl.net Tue Jun 20 10:16:50 1995 Received: from ruucv1.chem.ruu.nl for jerry@RUUCJ2.chem.ruu.nl by www.ccl.net (8.6.10/930601.1506) id KAA07720; Tue, 20 Jun 1995 10:07:45 -0400 Received: from RUUCJ2 by ruucv1.chem.ruu.nl (5.65/4.13) with SMTP id AA07654; Tue, 20 Jun 1995 16:07:34 +0200 Received: by RUUCJ2 (931110.SGI/911001.SGI) for @RUUCV1.chem.ruu.nl:chemistry@ccl.net id AA03998; Tue, 20 Jun 95 16:07:25 +0100 From: jerry@RUUCJ2.chem.ruu.nl (Jerry Thomas) Message-Id: <9506201507.AA03998@RUUCJ2> Subject: Electronic Glycoscience Conference (2) To: chemistry@ccl.net Date: Tue, 20 Jun 1995 16:07:25 +0100 (WDT) X-Mailer: ELM [version 2.4 PL23] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 173 The conference announcement can also be viewed on the WWW at . Jerry Thomas jerry@boc.chem.ruu.nl From owner-chemistry@ccl.net Tue Jun 20 11:11:39 1995 Received: from risc1.lrm.fi.cnr.it for antonio@risc1.lrm.fi.cnr.it by www.ccl.net (8.6.10/930601.1506) id LAA09452; Tue, 20 Jun 1995 11:01:27 -0400 From: Received: by risc1.lrm.fi.cnr.it (AIX 3.2/UCB 5.64/4.03) id AA18010; Tue, 20 Jun 1995 16:45:31 +0200 Date: Tue, 20 Jun 1995 16:45:31 +0200 Message-Id: <9506201445.AA18010@risc1.lrm.fi.cnr.it> To: chemistry@ccl.net Subject: AO drawings Dear netters, I need a program to draw and print atomic orbitals in order to make a picture for the first page of a book. Anything which can run on a PC or on a RISC is suitable. Is any suitable software available through ftp? Thank you Antonio Rosato e-mail: antonio@risc1.lrm.fi.cnr.it From owner-chemistry@ccl.net Tue Jun 20 11:16:50 1995 Received: from VAX1.DCU.IE for 94970459@vax1.dcu.ie by www.ccl.net (8.6.10/930601.1506) id LAA09511; Tue, 20 Jun 1995 11:03:05 -0400 Received: from vax1.dcu.ie by vax1.dcu.ie (PMDF V4.2-12 #4433) id <01HRXND3QFQO986IHX@vax1.dcu.ie>; Tue, 20 Jun 1995 16:01:04 GMT Date: Tue, 20 Jun 1995 16:01:04 +0000 (GMT) From: Paddy Kane <94970459@vax1.dcu.ie> Subject: UK Universities specialising in Molecular Modelling To: chemistry@ccl.net Message-id: <01HRXND3R8OI986IHX@vax1.dcu.ie> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hi, A while ago, someone posted a list of Universities specialising in Molecular Modelling. These were mostly American or Canadian as I recall. If anyone has a list of universities in the UK specialising in Molecular Modelling, I would be much obliged if they could post the list to all or to me. Thanks in advancefor any assistance that you can provide. Regards, Paddy. Paddy Kane School of Chemical Sciences Dublin City University Glasnevin Dublin 9 Ireland E.mail: 94970459@vax1.dcu.ie From owner-chemistry@ccl.net Tue Jun 20 11:19:43 1995 Received: from mserv.rug.ac.be for JeanLuc.Verschelde@rug.ac.be by www.ccl.net (8.6.10/930601.1506) id LAA09533; Tue, 20 Jun 1995 11:04:55 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA02836 (5.67b/IDA-1.5 for ); Tue, 20 Jun 1995 17:03:30 +0200 Received: by allserv.rug.ac.be (5.x/SMI-SVR4) id AA11018; Tue, 20 Jun 1995 17:04:16 +0200 Date: Tue, 20 Jun 1995 17:04:16 +0200 (MET DST) From: Jean-Luc Verschelde To: OHIO SUPER Subject: MaxEnt Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, Where can I find MaxEnt (maximum entropy)? Greetings, Jean-Luc =================================================================================== Verschelde Jean-Luc University of Ghent Lab. of Physiological Chemistry K.L. Ledeganckstraat 35 9000 Ghent Belgium. Tel.:09/264 53 06 Fax:09/264 53 37 Email:Jeanluc.Verschelde@rug.ac.be =================================================================================== From owner-chemistry@ccl.net Tue Jun 20 12:18:09 1995 Received: from Lilly.com for GAO_YING-DUO_NONLILLY@Lilly.com by www.ccl.net (8.6.10/930601.1506) id MAA11475; Tue, 20 Jun 1995 12:14:38 -0400 From: Received: from DECNET-MAIL (RXX2505@MCVAX0) by INET.D48.LILLY.COM (PMDF V4.3-10 #6224) id <01HRXDHQHX4G0002MA@INET.D48.LILLY.COM>; Tue, 20 Jun 1995 11:13:57 -0500 (EST) Date: Tue, 20 Jun 1995 11:13:57 -0500 (EST) Subject: program PERSCAN To: chemistry@ccl.net Message-id: <01HRXDHQIZPE0002MA@INET.D48.LILLY.COM> X-VMS-To: IN::"chemistry@ccl.net" MIME-version: 1.0 Content-transfer-encoding: 7BIT Hi! Does anyone have any information on the program PERSCAN? Is it available from any public domain? Thanks! Ying-Duo Gao ydg@lilly.com 317-277-3439 From: GAO YING-DUO NONLILLY (MCVAX0::RXX2505) To: VMS MAIL ADDRESSEE (IN::"chemistry@ccl.net") From owner-chemistry@ccl.net Tue Jun 20 12:46:54 1995 Received: from ucsub.colorado.edu for garciae@ucsub.colorado.edu by www.ccl.net (8.6.10/930601.1506) id MAA12326; Tue, 20 Jun 1995 12:40:38 -0400 Received: (from garciae@localhost) by ucsub.colorado.edu (8.6.12/8.6.12/CNS-3.6) id KAA21558; Tue, 20 Jun 1995 10:40:34 -0600 Date: Tue, 20 Jun 1995 10:40:33 -0600 (MDT) From: Garcia Edgardo To: chemistry@ccl.net Subject: CCL: MOPAC7 problems Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I got some MOPAC7 codes from infomeister@ccl.net and kekule@ccl.net ftp sites. o One was the source code and Makefile for SiliconGraphics, I tried to compile it under IRIS 5.2 fortran77 and the only thing I got was sintax erros in the Makefile ! Also the manual postscript file has and error and I couln't read it. o The other was the MOPAC7.big and go32.exe for DOS, after unziping it I tried that with a normal mopac input file but I got an error and the program was aborted. Does anyone has a compiled working version of this program for the Silicon Graphics and/or MS DOS (and manual) that I can ftp ? If anyone knows where to get a good copy of MOPAC will also help. Thanks a lot. Edgardo. From owner-chemistry@ccl.net Tue Jun 20 17:46:57 1995 Received: from grizzly.ucla.edu for BGoodin@UNEX.UCLA.EDU by www.ccl.net (8.6.10/930601.1506) id RAA19730; Tue, 20 Jun 1995 17:38:58 -0400 Received: from UNEXGW.UCLA.EDU ([128.97.218.2]) by grizzly.ucla.edu (8.6.9/8.6.9) with SMTP id OAB40431; Tue, 20 Jun 1995 14:22:32 -0700 Received: by UNEXGW.UCLA.EDU with Microsoft Mail id <2FE73C05@UNEXGW.UCLA.EDU>; Tue, 20 Jun 95 14:22:13 PDT From: "Goodin, Bill" To: "'List-Biomaterials'" , List-Biotechnology , List-Biotechnology business , "'List-Computational chem2'" , List-Chemistry modeling , "'List-Chemical engineering'" , List-Computational chemistry To: List-Materials , List-Materials synthesis , List-Macromolecular engineerin , List-Polymers , List-Polymer chemistry , List-SAMPE Cc: "Goodin, Bill" Subject: UCLA short course on "Computational Chemistry for Materials and Drug Design" Date: Tue, 20 Jun 95 14:06:00 PDT Message-ID: <2FE73C05@UNEXGW.UCLA.EDU> Encoding: 50 TEXT X-Mailer: Microsoft Mail V3.0 On August 14-17, 1995, UCLA Extension will present the short course, "Computational Chemistry for Materials and Drug Design", on the UCLA campus in Los Angeles. The instructors are Richard Judson, PhD, Senior Member of the Technical Staff, Sandia National Laboratories; Tony Hopfinger, PhD, Professor, Department of Medicinal Chemistry and Pharmacognosy, University of Illinois at Chicago; and Michael Colvin, PhD, Senior Member of the Technical Staff, Sandia National Laboratories. This course provides a broad introduction to computational molecular modeling. A variety of methods are discussed which range from statistical methods based on experimental data to high-level ab initio quantum chemical calculations. The course stresses how different methods can be appropriately applied in a variety of situations. These methods include molecular dynamics, quantum chemistry, and statistical methods such as QSAR (Quantitative Structure Activity Relationships). Lectures also introduce homology-based protein modeling and general-purpose optimization methods used across a range of computational chemistry methods. The course combines descriptions of methods with applications to specific areas, including predictions of physical properties of molecules (solubilities, conformations, pKa, diffusion coefficients, etc.), predictions of binding properties of drugs (binding geometries and energetics), and statistical prediction of various properties from experimental data. Methods are illustrated with case studies, and the course also addresses the use of available commercial modeling software both in lectures and hands-on sessions. Specific topics include: Molecular Modeling, Computer Lab Session, Quantum Chemistry, Case Study, Continuum Solvent Models, Case Study, Polarizable Treatment of Metals, Computer Lab Session, Quantitative Structure Activity Relationship (QSAR), Molecular Diversity and Computer-Assisted Molecular Design, Case Study, Computer Lab Session, Applications of Computational Methods to Polymeric Materials Design, Commonly Used Optimization Methods in Chemical Calculations, Protein Homology Modeling, and Commercially Available Modeling Software. The course fee is $1395, which includes extensive course materials. For additional information and a complete course description, please contact Marcus Hennessy at: (310) 825-1047 (310) 206-2815 fax mhenness@unex.ucla.edu