From alex@nov.theochem.uni-hannover.de Fri Apr 19 06:47:37 1996 Received: from mgate.uni-hannover.de for alex@nov.theochem.uni-hannover.de by www.ccl.net (8.7.1/950822.1) id GAA12749; Fri, 19 Apr 1996 06:31:43 -0400 (EDT) Received: from nov.theochem.uni-hannover.de by mgate with SMTP (PP); Fri, 19 Apr 1996 12:31:35 +0200 Received: from THEOCHEM/SpoolDir by nov.theochem.uni-hannover.de (Mercury 1.21); 19 Apr 96 12:28:54 +0200 (MESZ) Received: from SpoolDir by THEOCHEM (Mercury 1.21); 19 Apr 96 12:28:21 +0200 (MESZ) From: "Alexander V. Soudackov" Organization: Theoretische Chemie Uni Hannover To: CHEMISTRY@www.ccl.net Date: Fri, 19 Apr 1996 12:28:13 UTC+0100 Subject: CCL: MNDO/PM3(tm) ? Reply-to: alex@nov.theochem.uni-hannover.de Priority: normal X-mailer: Pegasus Mail for Windows (v2.30) Message-ID: Hi, all, I would greately appreciate receiving any references concerning the recent extensions of MNDO and PM3 methods for calculations of transition metal (Sc-Zn) containing compounds. As far as I know there were announced MNDO-d and PM3(tm) methods, but I can not find references to published papers. Thank you in advance, A. Soudackov. P.S. I'll summarize the answers to the net. ========================================================================== Dr. Alexander V. Soudackov Tel: (0511) 762-5277 Theoretische Chemie Fax: (0511) 762-5939 Universitaet Hannover E-mail: alex@nov.theochem.uni-hannover.de Am Kleinen Felde 30 30167 Hannover Deutschland -------------------------------------------------------------------------- Thought for the day: Advertising (n): the science of arresting the human intelligence for long enough to get money from it. -- Stephen Leacock. ========================================================================== From S.R.Kilvington@soton.ac.uk Fri Apr 19 08:47:37 1996 Received: from beech.soton.ac.uk for S.R.Kilvington@soton.ac.uk by www.ccl.net (8.7.1/950822.1) id IAA13185; Fri, 19 Apr 1996 08:23:19 -0400 (EDT) Received: from willow.soton.ac.uk (willow.soton.ac.uk [152.78.128.20]) by beech.soton.ac.uk (8.6.12/hub-8.5a) with ESMTP id NAA06408 for ; Fri, 19 Apr 1996 13:23:01 +0100 Received: (from srk@localhost) by willow.soton.ac.uk (8.6.10/client-8.8) id NAA19571 for CHEMISTRY@www.ccl.net; Fri, 19 Apr 1996 13:21:42 +0100 Message-Id: <199604191221.NAA19571@willow.soton.ac.uk> Subject: Summary: Rigid receptor models To: CHEMISTRY@www.ccl.net Date: Fri, 19 Apr 1996 13:21:41 +0100 (BST) From: "Simon Kilvington" X-Mailer: ELM [version 2.4 PL23] Content-Type: text Here is my original query: does anyone know where I can find a good discusion about the use of rigid vs flexible receptor models in computer-aided drug design? Most of the replies I got were from people asking for summaries. There are not many discussions on this topic, but you may want to look at... W.L.Jorgensen, Science 254 (1991) 954-955. "Rusting of the lock and key model for protein-ligand binding" - this talks mainly about ligand conformation changes on binding. A.Weichsel, W.R.Montfort, Nature Structural Biology 2 (1995) 1095-1101. "Ligand-induced distortion of an active site in thymidylate synthase upon binding anticancer drug 184U89" - I'm still waiting for this to arrive via the inter library loan system so I can't comment on it yet. P.Groontenhuis, P.van Galen, Acta Cryst. D51 (1995) 560-566. "Correlation of binding affinities with non-bonded interaction energies of thrombin-inhibitor complexes" - a QSAR binding prediction paper with some discussion about receptor rigidity. It also references a talk Scot Dixon gave at a conference in 1994 about host conformations not changing too much on ligand binding. And there is some work by Martin Karplus on protein dynamics, eg R.Elber, M.Karplus, Science 235 (1987) 318-321. "Multiple conformational states of proteins: a molecular dynamics analysis of myoglobin" After looking at all these and some general biochemistry text books (eg Stryer), here's a very brief summary of what I've put in my thesis... there's not much doubt that proteins are rather flexible systems. or that some undergo conformational changes on ligand binding. but they achieve their prodigious catalytic abilities by binding their substrates in conformations that distort the substrate geometry towards the transition state of the reaction. so as inhibitors that bind the active site generally work by mimicing the transition states of substrates while being unable to be catalysed, we are justified to a certain extent in using a rigid model of the receptor - as long as it is in a conformation that causes the substrate to adopt a transition state geometry. If anyone has any ideas/comments about this argument I'd be very glad to hear them. --- Simon Kilvington, srk@soton.ac.uk From owner-chemistry@ccl.net Fri Apr 19 12:47:39 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id MAA14852; Fri, 19 Apr 1996 12:31:23 -0400 (EDT) Received: from zinc.chem.ucalgary.ca for schrecke@zinc.chem.ucalgary.ca by bedrock.ccl.net (8.7.1/950822.1) id MAA10743; Fri, 19 Apr 1996 12:31:21 -0400 (EDT) From: Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA18914; Fri, 19 Apr 1996 10:18:43 -0600 Message-Id: <9604191618.AA18914@zinc.chem.ucalgary.ca> Subject: magnetic susceptibility To: chemistry@ccl.net Date: Fri, 19 Apr 1996 10:18:41 -0600 (MDT) Reply-To: schrecke@zinc.chem.ucalgary.ca (Georg Schreckenbach) X-Mailer: ELM [version 2.4 PL23] Content-Type: text Hi everybody, I am interested in calculations of the magnetic susceptibility, among other (static) magnetic properties. I know that the susceptibility is calculated in the IGLO program. I also know some references for this -- simply read about any IGLO paper. (good starting points are the various reviews of the IGLO method, e.g., W. Kutzelnigg et al, in: NMR Basic Principles and Progress, Vol.23, Springer-Verlag, Berlin, 1990, p. 165 W. Kutzelnigg et al, in: Nuclear Magnetic Shielding and Molecular Structure (W. Tossell, Ed.), NATO ASI Vol. C386, Kluwer, Dordrecht, 1993, p. 141 among others. The original references can be traced from the reviews) My question now is, are there other implementations of the susceptibility? I am curious about all kinds of methods, ab initio (like IGLO), DFT, semi-empirical ... Thank you, Georg P.S. I shall summarize to the net as usual if I get any responses. ============================================================================== Georg Schreckenbach Tel: (Canada)-403-220 8204 Department of Chemistry FAX: (Canada)-403-289 9488 University of Calgary Email: schrecke@zinc.chem.ucalgary.ca 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4 ============================================================================== From fgonzale@lauca.usach.cl Fri Apr 19 13:02:25 1996 Received: from ralun.usach.cl for fgonzale@lauca.usach.cl by www.ccl.net (8.7.1/950822.1) id MAA14712; Fri, 19 Apr 1996 12:04:07 -0400 (EDT) Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by ralun.usach.cl (8.6.11/8.6.9) with ESMTP id NAA08168; Sun, 19 Apr 1992 13:03:21 -0500 Received: (from fgonzale@localhost) by lauca.usach.cl (8.6.12/8.6.12) id MAA22144; Fri, 19 Apr 1996 12:03:25 -0400 From: Fdo Danilo Gonzalez Nilo Message-Id: <199604191603.MAA22144@lauca.usach.cl> Subject: Summary of WINE To: CHEMISTRY@www.ccl.net Date: Fri, 19 Apr 96 12:03:25 AST Cc: RYSZARD@msi.com Hi again!! Thanks to all of you!!!!! Here is my original query: > Hi! > > Anybody have any free emulator of windows 3.x for LINUX (eg. > winemu, etc) > I need it so much, if anybody have it, please send it me to my > address or give me an ftp address for taking it > > thank a lot!! > > Danilo Gonzalez N. > > University of Santiago of Chile > Faculty of Chemistry and Biology > casilla 307, Santiago-2, Chile fono: 681 2575 > E-mail : fgonzale@lauca.usach.cl fax : (562) 681 2108 These are all responses that I received *************************************************************************x It should be in one of the LINUX archives try sunsite.unc.edu or tsx-11.mit.edu via anonymous ftp or login I am not 100% sure about the addresses, but if you have access to the web, keyword search on linux will definitely bring you there Hope it helps Mike Michael Kotelyanskii PhD Department of Chemical Engineering University of Delaware kotelyan@che.udel.edu Newark DE 19716 ******************************************************************* Hello, if you have access to the web, you can find the WINE faq at: http://www.primenet.com/~pdg/wine-faq.html . You can also get it by FTP from tsx-11.mit.edu in /pub/linux/ALPHA/Wine/Wine.FAQ . The faq is a great place to start. It has all sorts of information, such as how to do the installation and which programs will run under Wine. If you have access to a USENET server, you can find information in the comp.emulators.ms-windows.wine USENET group. Good luck. Evan Bursey ebursey@nitrolab.bio.uci.edu *********************************************************************** Wine is one. You should be able to download it from sunsite.unc.edu via anon. ftp. This is "sort of works" (= it's not very good yet). There will be commercial (Sun's wabi) available from Caldera, Inc. soon. Check www.caldera.com . jussi ********************************************************************** Hi, > Anybody have any free emulator of windows 3.x for LINUX (eg. > winemu, etc) What about wine? sunsite.unc.edu /pub/Linux/ALPHA/wine/ Paul Verwer -- Dr. P. Verwer CMC group, RK2339 Phone: 0412-661468 N.V. Organon Fax: 0412-662539 P.O. Box 20 5340 BH OSS The Netherlands email: p.verwer@organon.akzonobel.nl =============================================================================== Hi, as far as I know the sources for the Windows emulations for LINUX should be available via from the archive on sunsite.unc.edu. Look out on the net for several mirrors of this server. Hope that helped, Thomas Wagener - "You are wrong! 2+2=5.8354! Please adjust your equipment accordingly." The Computer (your friend) ***************************************************************************** * Thomas Wagener * Tel: ++49-(0)6421-285561 * * FB Chemie * * * Phillips-Universitaet Marburg * Email: wagenert@mailer.uni-marburg.de * * * * * 35032 Marburg * * * Germany * * **************************************************************************** > Anybody have any free emulator of windows 3.x for LINUX (eg. > winemu, etc) As far as I know actually you have two possibility to run ms-windows by Linux: 1) wine is a windows emulator. It is still a beta release and only simple programs can be run by wine. 2) dosemu is complete ms-dos emulator. Also this project is always under development, however it is in more advanced state than the previus one. Many programs have been reported to work correct under dosemu. Moreover it reported that win 3.1 was succesfully run by dosemu. Both two emulators can be found at sunsite.unc.edu or at any mirror. Hope this help, Carlo P.S.: it not a trivial job; good luck! ---------------------------------------------------------------------------- Dr. Carlo Nervi Dipartimento di Chimica Inorganica, Chimica Fisica e Chimica dei Materiali, via P. Giuria 7, 10125 Torino, ITALY phone: (Italy)-11-6707508 | e-mail: nervi@chpc06.ch.unito.it fax: (Italy)-11-6707855 | nervi@silver.ch.unito.it http://chpc06.ch.unito.it/ ********************************************************************** DOSEMU is available on any of the Linux ftp sites. You might try: sunsite.unc.edu tsx-11.mit.edu ftp.cc.gatech,edu DOSEMU, as the name implies is a MS/DOS emulator. It's my understanding that a Linuz MS/Windows emulator is still in very early alpha development and doesn't do too much. As far as I know that's it. ______________________________________________________________________________ Stephen P. Molnar, Ph. D. Life is a fuzzy set Foundation for Chemistry multivariant and stochastic 614.486.4076 ******************************************************************* Lookout for "wine". It is freeware and is a MS-Windows 3.1 emulator based on X11. **********************************************************************+ If you have access to Usenet netnews, read the comp.os.linux.answers newsgroup and wait for the WINE emulator FAQ to appear, or look in the newsgroup comp.emulators.ms-windows.wine Frits Daalmans OIO Conformational Analysis Gorlaeus Laboratoria Leiden, The Netherlands E-mail: frits@chemde4.leidenuniv.nl Tel: [+31] (0)71-5274505 ********************************************************************** Both the WINE and the DOSEMU projects are claiming pretty good success with win3.1 emulation. Normally information (and I think installation files) are available in the contrib directory of the linux distribution (at least I remember seeing it with slackware). DOSEMU is definitely there, and I think WINE is too. Cheers, Craig "Imagine if every Thursday your shoes exploded if you tied them the usual way. This happens to us all the time with computers, and nobody thinks of complaining." -- Jeff Raskin, interviewed in Doctor Dobb's Journal Craig Taverner Structural Chemistry, University of the Witwatersrand, South Africa tel: +27-11-716-2290 fax: +27-11-716-3826 email: craig@hobbes.gh.wits.ac.za www: http://www.gh.wits.ac.za/craig ********************************************************************* -- ************************************************************************* Fernando Danilo Gonzalez N. |\/| /-\ | /_ /` | | | /`\ |`)* Facultad de Quimica y Biologia | | \-/ |_ |_, |_, \_/ |_ | | | \* dpto. de Ciencias Quimicas |\/| /-\ |\ /_ | | |\ | /` * universidad de Santiago de Chile | | \-/ |/ |_, |_ | | \| |_)* casilla 307, Santiago-2, Chile fono: 681 2575 E-mail : fgonzale@lauca.usach.cl fax : (562) 681 2108 *************************************************************************x From owner-chemistry@ccl.net Fri Apr 19 14:47:38 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id OAA15407; Fri, 19 Apr 1996 14:41:30 -0400 (EDT) Received: from nag.com for caswell@nag.com by bedrock.ccl.net (8.7.1/950822.1) id OAA13901; Fri, 19 Apr 1996 14:41:14 -0400 (EDT) Received: by nag.com (/\==/\ Smail3.1.28.1 #28.1) id ; Fri, 19 Apr 96 13:45 CDT Message-Id: Date: Fri, 19 Apr 96 13:45 CDT From: caswell@nag.com (Sheila Caswell) To: walkerd@sask.usask.ca Subject: IE Explorer Cc: chemistry@ccl.net Hello Duane: Thank you for taking time to contact NAG Inc. about our software products and services. You are requesting information on IRIS Explorer. Introduction ------------ Silicon Graphics Systems Inc. and NAG Inc. joined forces in 1994 to provide a central point for IRIS Explorer development, porting, marketing, sales, distribution and support. The transition of IRIS Explorer to NAG is now complete. This new arrangement will allow IRIS Explorer to become a stronger product and offer its users better and broader support. IRIS Explorer is a visual programming system for data visualization, animation, manipulation and analysis, designed for scientists and engineers to create applications for displaying and analyzing complex multi-dimensional datasets interactively. License Agreement ----------------- IRIS Explorer is licensed by the number of simultaneous users. The FlexLM license manager regulates the number of simultaneous users. One Local Controller (LC) equals four simultaneous user sessions. All LC's "float" across the local network. Heterogeneous networks require separate implementations for execution on different computer types. License Fees ------------ LC Simultaneous Users Perpetual License Annual Support -- ------------------ ----------------- -------------- 1 4 $2,000 $300 2 8 $3,625 $545 3 12 $5,050 $760 4 16 $6,350 $955 5 20 $7,600 $1,140 6 24 $8,900 $1,335 7 28 $10,200 $1,530 8 32 $11,500 $1,725 9 36 $12,775 $1,920 10 40 $14,100 $2,115 Unlimited Users $15,000 $2,250 I will send printed material to the street address provided on the FAX transmittal you sent to our parent company (NAG Ltd.) in the U.K. Take a minute to check out our web page. See my signature below for the address. Please feel free to call or reply by email with any comments or questions you may have. Thank you very much for your time and interest and I look forward to hearing from you in the near future. Best wishes, Sheila Caswell _/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/_/ _/ _/_/_/ _/_/_/_/_/ _/ Sheila Caswell _/ _/ _/ _/ _/ _/ _/ _/ Account Manager _/ _/ _/ _/_/_/_/_/ _/ _/ _/ Numerical Algorithms Group Inc._/ _/ _/ _/ _/ _/ _/ _/ INTERNET: caswell@nag.com _/ _/_/ _/ _/ _/_/_/ _/ WWW: http://www.nag.com/ _/ _/ phone: (708) 971-2337 fax: (708) 971-2706 _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> From owner-chemistry@ccl.net Fri Apr 19 15:00:05 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.1/950822.1) id OAA15352; Fri, 19 Apr 1996 14:27:11 -0400 (EDT) Received: from nag.com for caswell@nag.com by bedrock.ccl.net (8.7.1/950822.1) id OAA13465; Fri, 19 Apr 1996 14:26:23 -0400 (EDT) Received: by nag.com (/\==/\ Smail3.1.28.1 #28.1) id ; Fri, 19 Apr 96 13:31 CDT Message-Id: Date: Fri, 19 Apr 96 13:31 CDT From: caswell@nag.com (Sheila Caswell) To: --@nag.com, CHEMISTRY@ccl.net, everyone@nag.com Subject: Iris Explorer Duane Walker............. Hello Duane: Thank you for taking time to contact NAG Inc. about our software products and services. You are requesting information on IRIS Explorer. Introduction ------------ Silicon Graphics Systems Inc. and NAG Inc. joined forces in 1994 to provide a central point for IRIS Explorer development, porting, marketing, sales, distribution and support. The transition of IRIS Explorer to NAG is now complete. This new arrangement will allow IRIS Explorer to become a stronger product and offer its users better and broader support. IRIS Explorer is a visual programming system for data visualization, animation, manipulation and analysis, designed for scientists and engineers to create applications for displaying and analyzing complex multi-dimensional datasets interactively. License Agreement ----------------- IRIS Explorer is licensed by the number of simultaneous users. The FlexLM license manager regulates the number of simultaneous users. One Local Controller (LC) equals four simultaneous user sessions. All LC's "float" across the local network. Heterogeneous networks require separate implementations for execution on different computer types. License Fees ------------ LC Simultaneous Users Perpetual License Annual Support -- ------------------ ----------------- -------------- 1 4 $2,000 $300 2 8 $3,625 $545 3 12 $5,050 $760 4 16 $6,350 $955 5 20 $7,600 $1,140 6 24 $8,900 $1,335 7 28 $10,200 $1,530 8 32 $11,500 $1,725 9 36 $12,775 $1,920 10 40 $14,100 $2,115 Unlimited Users $15,000 $2,250 I will send printed material to the street address provided on the FAX transmittal you sent to our parent company (NAG Ltd.) in the U.K. Take a minute to check out our web page. See my signature below for the address. Please feel free to call or reply by email with any comments or questions you may have. Thank you very much for your time and interest and I look forward to hearing from you in the near future. Best wishes, Sheila Caswell _/_/_/_/_/_/_/_/_/_/_/_/_/_/ _/_/ _/ _/_/_/ _/_/_/_/_/ _/ Sheila Caswell _/ _/ _/ _/ _/ _/ _/ _/ Account Manager _/ _/ _/ _/_/_/_/_/ _/ _/ _/ Numerical Algorithms Group Inc._/ _/ _/ _/ _/ _/ _/ _/ INTERNET: caswell@nag.com _/ _/_/ _/ _/ _/_/_/ _/ WWW: http://www.nag.com/ _/ _/ phone: (708) 971-2337 fax: (708) 971-2706 _/ _/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/ >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> From jborn@unm.edu Fri Apr 19 15:47:41 1996 Received: from ariel.unm.edu for jborn@unm.edu by www.ccl.net (8.7.1/950822.1) id OAA15481; Fri, 19 Apr 1996 14:59:08 -0400 (EDT) Received: from jborn.unm.edu by ariel.unm.edu with smtp (Smail3.1.28.1 #10) id m0uALOO-0001lzC; Fri, 19 Apr 96 12:58 MDT Date: Fri, 19 Apr 1996 13:02:35 -0900 (PDT) From: sandy To: CHEMISTRY@www.ccl.net Subject: Coordinates for Human Serum Albumin X-Sender: jborn@alcor.unm.edu Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am interested in the coordinates for human serum albumin or ?? serum albumin. I know that there are published reports of the crystal structure but I am unaware if the coordinates are available. Thanks