From chemistry-request@server.ccl.net Thu Apr 20 01:28:19 2000 Received: from e3500.email.com.cn ([202.106.186.237]) by server.ccl.net (8.8.7/8.8.7) with SMTP id BAA03778 for ; Thu, 20 Apr 2000 01:27:55 -0400 Received: from public([202.106.249.99]) by email.com.cn(JetMail 2.3.2.1) with SMTP id /aimcque/jmail.rcv/6/jm1938fee4c6; Thu, 20 Apr 2000 05:24:46 -0000 Date: Wed, 12 Apr 2000 21:58:41 +0800 From: Mike Smart To: CHEMISTRY@ccl.net Subject: Summary:organic synthesis analysis application Message-Id: <38F481111AE.08FBBIT@www.email.com.cn> MIME-Version: 1.0 Content-Type: text/plain; charset=HZ-GB-2312 Content-Transfer-Encoding: 7bit X-Mailer: Becky! ver 1.25.04 Hi, anyone interested Here is the summary: --------------------------------------------------------------------------------------------- http://chemistry.gsu.edu/post_docs/koen/wsoftwar.html#OS http://www.dq.fct.unl.pt/orglist/archive/orgl1998/00000214.htm http://www.trinitysoftware.com/orgchem/syntree.html http://syngen2.chem.brandeis.edu/syngen.html http://207.225.60.130/bernd-cgi/Novartis/spurt/viewtmp.pl/SPURT.html http://zarbi.chem.yale.edu/~~lim/ http://www.chemcad.fr/produits/abinitio/holowin.html --------------------------------------------------------------------------------------------- LHASA: http://www.cmbi.kun.nl/cheminf/olp/ SYNCHEM: http://www.cs.sunysb.edu/~~synchem/ WODCA: http://www2.chemie.uni-erlangen.de/software/wodca/index.html DENDRAL: http://www.eas.asu.edu/~~drapkin/556/dendral.html SYNGEN: http://syngen2.chem.brandeis.edu/syngen.html --------------------------------------------------------------------------------------------- >Mike, > >Here at UF we have access to a program called REACCS. Inwhich you imput the >starting material, and it finds reactions reported in liturature that are in >its data base with structure similarities to yours. If thats what you are >interested in, I can find out more about who to contact for the >software/service. > >Bob --------------------------------------------------------------------------------------------- >Hi Mike, > >By the time I had gotten to your original email, I assumed you had received some answers. It looks like you found the major programs for assistance in retrosynthetic organic synthesis design anyway: ... >I would add one program to your list. Bill Jorgenson's CAMEO program is a forward, rather than backward, synthesis tool. The interface is a little dated, but given the reactants and conditions, it predicts what products you will get, and more usefully helps you focus on reactions and conditions that will give a useful yield. The site is: > > http://zarbi.chem.yale.edu/programs/cameo.html > >Happy synthesizing. > >EC --------------------------------------------------------------------------------------------- > Scifinder~{. ~}from CAS has a tool for organic synthesis. You draw in (or > paste from Chem Draw) reactants/products and it will find relevant > literature. > > Regards, > Gordon --------------------------------------------------------------------------------------------- Thanks for all of the suggestions. Mike Smart >from: bit@btamail.net.cn From chemistry-request@server.ccl.net Thu Apr 20 08:35:48 2000 Received: from smtp.csc.fi (pobox5.csc.fi [193.166.0.99]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA06480 for ; Thu, 20 Apr 2000 08:35:48 -0400 Received: from voxopm.csc.fi (voxopm.csc.fi [128.214.248.23]) by smtp.csc.fi (8.9.3/8.9.3/CSC) with ESMTP id PAA23024 for ; Thu, 20 Apr 2000 15:35:36 +0300 Date: Thu, 20 Apr 2000 15:35:33 +0300 From: "Dr. T. Raaska" To: chemistry@ccl.net Subject: Minisymposium on DFT methods ( ADF ) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The CSC-Scientific Computing, Ltd., Finland is proud to announce the =================================================================== Minisymposium on Density Functional Theory ( Amsterdam Density Functional Code ) 5-6th October, 2000 Espoo, FINLAND """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" Please have a look at http://www.csc.fi/chem/adf_symposium for the latest information. The quest speakers of the minisymposium are Dr. Bert te Velde and Dr. F. Matthias Bickelhaupt Scientific Computing and Modeling NV Vrije Universiteit, the Netherlands In addition to invited lectures, the program will include a number of oral communications by participants, and a poster session. It is our intention to make this symposium a memorable event, both scientifically and socially. If you have never been in Scandinavia, the meeting gives you a perfect opportunity for that. Even though the meeting is subtitled Amsterdam Density Functional Code, any presentation or poster describing the application of any density functional code besides ADF is more than welcome. For registration and more information, please visit the minisymposium www-pages at http://www.csc.fi/chem/adf_symposium We look forward to meet you in October! On behalf of the organizing team Tuija Organizing committee: Drs. Maija Lahtela-Kakkonen, Tuija Raaska, Juha Fagerholm and Juha Haataja Professor, Scientific Director Kari Laasonen Please use my address below for further inquieries. =================================================== Dr. Tuija Raaska CSC-Scientific Computing Ltd. Tekniikantie 15 a D 02101 Espoo, Finland tel.+358-(09)-457 2713 Tuija.Raaska@csc.fi http://www.csc.fi/chem/adf_symposium =================================================== From chemistry-request@server.ccl.net Thu Apr 20 13:22:07 2000 Received: from orion.U.Arizona.EDU (orion-1.U.Arizona.EDU [128.196.137.207]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA07568 for ; Thu, 20 Apr 2000 13:22:07 -0400 Received: from localhost (smithd@localhost) by orion.U.Arizona.EDU (8.8.6 (PHNE_17190)/8.8.6) with ESMTP id KAA08444 for ; Thu, 20 Apr 2000 10:21:52 -0700 (MST) Date: Thu, 20 Apr 2000 10:21:52 -0700 (MST) From: Dayle Smith To: chemistry@ccl.net Subject: AMBER opt for anions of stacked NAB's Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII CCL subscribers: Can I use the Amber molecular mechanics method with the 1995 Cornell force field to optimize the geometries of anions of stacked DNA bases (A,T,G,C)? I'm sure that the method works well for stacked neutral dimers, but I'm not certain that anions of bases can be well described. Thank you. -Dayle Smith smithd@u.arizona.edu Ph.D. student University of Arizona Department of Chemistry From chemistry-request@server.ccl.net Thu Apr 20 15:47:24 2000 Received: from canter-n-siegel.schrodinger.com (canter-n-siegel.schrodinger.com [192.156.98.248]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA08237 for ; Thu, 20 Apr 2000 15:47:24 -0400 Received: (from info@localhost) by canter-n-siegel.schrodinger.com (8.8.5/8.8.5) id NAA19124 for chemistry@ccl.net; Thu, 20 Apr 2000 13:05:58 -0700 From: Schrodinger Info account Message-Id: <200004202005.NAA19124@canter-n-siegel.schrodinger.com> Subject: ANNC: Jaguar and MacroModel Introductory Workshops in the Bay Area To: chemistry@ccl.net Date: Thu, 20 Apr 2000 13:05:57 -0700 (PDT) X-Mailer: ELM [version 2.5 PL0b2] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Jaguar and MacroModel Introductory Workshops Providing tools for scientists in industry, government, and academia in the areas of life sciences, material sciences, and fundamental research, Schrodinger, Inc. is hosting Jaguar and MacroModel Introductory Workshops, to demonstrate to novice users how Jaguar and MacroModel are used in real-world applications. Where: SGI Presentation Center, Building 40 1600 Amphitheatre Parkway, Mountain View, CA Dates: Maestro and MacroModel Wednesday, May 24, 2000 Jaguar Thursday, May 25, 2000 Lecture topics will include: Applications to drug discovery Applications to materials research Helpful hints and "tricks-of-the trade" to enhance productivity New features in Jaguar 4.0 and MacroModel 7.0 New unified graphical interface If you have any questions or comments, please see our website at http://www.schrodinger.com or contact Leo Brown (email: leobrown@schrodinger.com, phone: +1 630 752-9047).