From alelobos@geocities.com Sat Nov 29 01:38:01 1997 Received: from geocities.com for alelobos@geocities.com by www.ccl.net (8.8.3/950822.1) id AAA02213; Sat, 29 Nov 1997 00:58:54 -0500 (EST) From: Received: from alexis (rmen2a12.impsat.net.ar [200.32.114.28]) by geocities.com (8.8.5/8.8.5) with ESMTP id VAA01193 for ; Fri, 28 Nov 1997 21:51:42 -0800 (PST) Message-Id: <199711290551.VAA01193@geocities.com> To: Subject: help in reactions simulation methods Date: Sun, 16 Nov 1997 21:04:15 -0300 X-MSMail-Priority: Normal X-Priority: 3 X-Mailer: Microsoft Internet Mail 4.70.1155 MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hi, My name is Alejandro Lobos and I have just been incorporated to the list. I'm starting a research in simulations of chemistry reactions and I would like to know if there is any theoretical method already developed to approximate results. I'll put this in another way. For example, given two atoms in certain conditions, try to predict if they will react, and if they do, try to predict the mechanism and the products the reaction yields. I know that this task is not easy at all, but perhaps semiempirical methods, implemented trough a computer program, can do this. If anybody knows something (whatever), it will be very useful to me. Thanks a lot. Alejandro Lobos. From churca@opium.q1.fcen.uba.ar Sat Nov 29 08:38:05 1997 Received: from opium.q1.fcen.uba.ar for churca@opium.q1.fcen.uba.ar by www.ccl.net (8.8.3/950822.1) id HAA02888; Sat, 29 Nov 1997 07:43:01 -0500 (EST) Received: from localhost (churca@localhost) by opium.q1.fcen.uba.ar (8.8.0/8.8.0) with SMTP id JAA19478 for ; Sat, 29 Nov 1997 09:14:10 -0300 Date: Sat, 29 Nov 1997 09:14:10 -0300 (ARST) From: Adrian Turjanski Reply-To: Adrian Turjanski To: chemistry@www.ccl.net Subject: Molecular Modeling and industries Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, We are trying to connect our research in molecular modeling and drug design with industry projects. Would you please kindly provide any information about the researches on molecular modeling and drug design that have been done for industries, so I can get an idia of what can be done. Thanks Adrian. From churca@opium.q1.fcen.uba.ar Sat Nov 29 10:38:05 1997 Received: from opium.q1.fcen.uba.ar for churca@opium.q1.fcen.uba.ar by www.ccl.net (8.8.3/950822.1) id KAA03649; Sat, 29 Nov 1997 10:19:22 -0500 (EST) Received: from localhost (churca@localhost) by opium.q1.fcen.uba.ar (8.8.0/8.8.0) with SMTP id LAA19878; Sat, 29 Nov 1997 11:50:29 -0300 Date: Sat, 29 Nov 1997 11:50:29 -0300 (ARST) From: Adrian Turjanski Reply-To: Adrian Turjanski To: Leif Norskov cc: chemistry@www.ccl.net Subject: Re: CCL:Molecular Modeling and industries In-Reply-To: <199711291419.PAA14604@bisse.novo.dk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi, I had an answer to my question about molecular modeling and indusries, and perhaps i didn't express my self correctly. I know that the question is too general. What i want is that some of you send me some brief information, like with pharmaceuticals industries have you been working with, or internet places where I can get some information.Or perhaps in wich subject, like biological activity of a drug or to predict estability of a compound etc .... This is only to have an idea. Perhaps it is very common for some of you to work with industries and this questions is like " please tell me what have you been doing in the last three years". Where I work this is not the case, i don't know about any industrie that uses molecular modeling in their research. I know that i can find some information looking at some journals or by making a search over internet. I'm just asking for some help from those of you that are more familiar with the subject. Anything that can give me some orientation or new ideas is welcome. I'm sorry is this question my disturb some of you. On Sat, 29 Nov 1997, Leif Norskov wrote: > Dear Adrian, > you are asking a much too general question. > > It is a bit like asking: "Tell me about how chemists do chemical synthesis". > > Answering your question could fill a multi-volume book. > I'd suggest you look at the colour pictures of a journal > such as "Journal of Medicinal Chemistry" and then check > for authors that work in industry. Within a few issues > you should be able to get an idea about what is being done. > > Good Luck, > > Leif Norskov > Novo Nordisk A/S > Copenhagen > Denmark > lnl@novo.dk > From ybw@gzu.edu.cn Sat Nov 29 19:38:10 1997 Received: from gzu.edu.cn for ybw@gzu.edu.cn by www.ccl.net (8.8.3/950822.1) id TAA05291; Sat, 29 Nov 1997 19:00:16 -0500 (EST) Received: by gzu.edu.cn (5.x/SMI-SVR4) id AA20587; Sun, 30 Nov 1997 03:52:03 +0800 Date: Sun, 30 Nov 1997 03:52:03 +0800 From: ybw@gzu.edu.cn (Prof. Yi-Bo Wang) Message-Id: <9711291952.AA20587@gzu.edu.cn> To: chemistry@www.ccl.net Subject: IBM RS6K 397 Benchmark Hello CCLers, I plan to buy one IBM RS6000 model 397 workstation and run Gaussian 94. Does anyone run G94 on the '397'? Would you please send me test178 and test231 bechmarks of the G94. Thanks. Yi-Bo Wang