From chemistry-request@server.ccl.net Fri Oct 22 10:49:25 1999 Received: from ese.ogi.edu (ese.ogi.edu [129.95.74.30]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA13355 for ; Fri, 22 Oct 1999 10:49:24 -0400 Received: (from tratnyek@localhost) by ese.ogi.edu (8.9.1/8.9.1) id HAA09126; Fri, 22 Oct 1999 07:41:35 -0700 (PDT) Mime-Version: 1.0 Message-Id: Date: Fri, 22 Oct 1999 07:41:44 -0700 To: CHEMISTRY@ccl.net From: "Paul G. Tratnyek" Subject: Re: Interactive Laboratory Demonstration =?iso-8859-1?Q?CD=B4s?= Content-Type: text/plain; charset="iso-8859-1" ; format="flowed" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id KAA13356 >I am looking for Interactive Laboratory Demonstration of Experiments >on CD's. I would appreciate any information where I can purchase this >material. > >Ramiro Arratia-Perez, Ph.D. >Facultad de Ciencias B·sicas >Escuela de Ingenieria Ambiental >Republica 217, Santiago, CHILE MERL probably is not exactly what you are looking for, but it may by of some interest to you and others on this list: http://cgr.ese.ogi.edu/merl/ The web page is a little out of date. We are beta testing now. The final version of MERL will be available later this Fall. Copies will be free for the asking as long as funds (mostly thanks to the Dreyfus Foundation) last. ------------------------------------------------------------------ Paul Tratnyek, Department of Environmental Science and Engineering Oregon Graduate Institute, PO Box 91000, Portland, OR, 97291-1000 http://www.ese.ogi.edu/~tratnyek tratnyek@ese.ogi.edu ------------------------------------------------------------------ From chemistry-request@server.ccl.net Fri Oct 22 11:42:17 1999 Received: from sigma.balcab.ch (mail.balcab.ch [195.65.227.21]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA13617 for ; Fri, 22 Oct 1999 11:42:15 -0400 Received: from mdpi.org ([10.0.11.126]) by sigma.balcab.ch (Netscape Messaging Server 3.6) with ESMTP id AAA630B; Fri, 22 Oct 1999 17:31:24 +0200 Message-ID: <3810847A.241615C6@mdpi.org> Date: Fri, 22 Oct 1999 17:36:26 +0200 From: Shu-Kun Lin Reply-To: lin@mdpi.org Organization: MDPI (http://www.mdpi.org) X-Mailer: Mozilla 4.61 [en] (Win98; I) X-Accept-Language: en-US,zh,zh-CN MIME-Version: 1.0 Subject: One-Wedge Convention for Stereochemical Representation, Proposal Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear colleagues: We have prepared a proposal on "One-Wedge Convention for Stereochemical Representation" at http://www.mdpi.org/molecules/wedge/ This convention, if followed by all the chemists, will be very useful. Without a convention of graphic representation, the situation of stereochemistry representation is now very much similar to the nomenclature situation before the CIP rule of stereochemical nomenclature was proposed. Could you please take a look at the first draft of this proposal at the http://www.mdpi.org/molecules/wedge/ website? We would greatly appreciate it if you offer some suggestions. Any of your chemsists who improve it further will be invited to be coauthors. Best regards, Shu-Kun Lin, lin@mdpi.org Luc Patiny, Luc.Patiny@ico.unil.ch -- Dr. Shu-Kun Lin Molecular Diversity Preservation International (MDPI) Saengergasse 25, CH-4054 Basel, Switzerland Tel. +41 79 322 3379, Fax +41 61 302 8918 E-mail: lin@mdpi.org http://www.mdpi.org/lin/ From chemistry-request@server.ccl.net Fri Oct 22 21:46:26 1999 Received: from proxy4.ba.best.com (root@proxy4.ba.best.com [206.184.139.15]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id VAA17027 for ; Fri, 22 Oct 1999 21:46:25 -0400 Received: from acc7 (dynamic5.pm04.san-mateo.best.com [205.149.174.197]) by proxy4.ba.best.com (8.9.3/8.9.2/best.out) with SMTP id SAA22522; Fri, 22 Oct 1999 18:37:24 -0700 (PDT) Message-ID: <032c01bf1cf7$3e161e40$9bae95cd@vip.best.com> From: "Nicholas Sobb" To: , References: <8825680B.006B7A0D.00@mail.sciosinc.com> Subject: Re: CCL:Calculation of LogP, logD, pKa and solubility Date: Fri, 22 Oct 1999 17:38:46 -0700 Organization: Comgenex MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 > I am looking for softwares for calculating physical and chemical > properties of small molecules, including logP, logD, pKa, solubility, > and etc. Specifically, I need executable programs that can read > in, e.g. an SD file of 1 or more molecules, and then write out their > corresponding calculated properties to an output file. I need to > directly access the executable programs from within my own > programs written in C++/Java without using any user-interface. CompuDrug sells DLL versions of their programs which can be incorporated into in-house software. The DLL version meets all of the above requirements. To find out more please contact me at nsobb@compudrug.com. Or you can visit our website at www.compudrug.com We also have Windows, UNIX, LINIX as well as online versions of our LogP, LogD and pKa software. Sincerely, Nicholas Sobb Director, Sales & Marketing CompuDrug International www.compudrug.com (650)246-1470 From chemistry-request@server.ccl.net Fri Oct 22 22:00:35 1999 Received: from csb0.IPC.PKU.EDU.CN (csb0.ipc.pku.edu.cn [162.105.177.12]) by server.ccl.net (8.8.7/8.8.7) with SMTP id WAA17068 for ; Fri, 22 Oct 1999 22:00:32 -0400 Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for CHEMISTRY@server.ccl.net id AA29519; Sat, 23 Oct 99 09:52:13 -0700 Date: Sat, 23 Oct 1999 09:52:12 -0700 (PDT) From: Fenglou Mao To: "CHEMISTRY@www.ccl.net" Subject: Molecular dynamics software Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII hi, all, Can anyone suggest a free molecular dynamics software? I don't know which is better. Sincerely Yours, FengLou Mao ******************************* ADD:Mr. FengLou Mao Peking University BeiJing P.R.China Tel:86-10-62756833 Fax:86-10-62751725 From chemistry-request@server.ccl.net Fri Oct 22 12:11:47 1999 Received: from rrzs3.rz.uni-regensburg.de (rrzs3.rz.uni-regensburg.de [132.199.1.202]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA13766 for ; Fri, 22 Oct 1999 12:11:46 -0400 Received: (from news@localhost) by rrzs3.rz.uni-regensburg.de (8.8.8/8.8.8) id SAA24223; Fri, 22 Oct 1999 18:03:52 +0200 (MET DST) To: sci-physics-research@uunet.uu.net Path: news From: Herbert Homeier Newsgroups: de.sci.announce,de.sci.astro,de.sci.biologie,de.sci.chemie,de.sci.physik,de.sci.informatik.misc,sci.chem,sci.physics.research,sci.math,sci.research,sci.research.careers,sci.research.postdoc,sci.misc Subject: Umfrage:Habilitierte ohne Dauerstellung / Survey about German untenured professors (mainly in German) Date: Fri, 22 Oct 1999 18:03:50 +0200 Organization: =?iso-8859-1?Q?Universit=E4t?= Regensburg Lines: 72 Message-ID: <38108AE6.17E6@chemie.uni-regensburg.de> Reply-To: wolfgang.wiegrebe@chemie.uni-regensburg.de NNTP-Posting-Host: pc2722.chemie.uni-regensburg.de Mime-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 X-Mailer: Mozilla 3.04Gold (Win16; I) To: scicomp@uni-erlangen.de, molecular-dynamics-news@mailbase.ac.uk, CHEMISTRY@server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id MAA13768 Hello, sorry for the extensive crossposting and the use of German, but what follows may be quite important for some young German researchers. Thank you for your patience... :) Possible flames please to Herbert.Homeier@chemie.uni-regensburg.de ... --------------------------------------------------- Im Rahmen einer Initiative "Wissenschaftlicher Nachwuchs" für den Mathematisch-Naturwissenschaftlichen Fakultätentag (MNFT) werden alle Habilitierten im Bereich der Mathematik und Naturwissenschaften, die derzeit ohne Dauerstellung (1) sind, gebeten, ihre Daten (Name, Geburtsjahr, Habilitationsjahr, Beschäftigungsverhältnis & -befristung) an Prof. Dr. W. Wiegrebe, Institut für Pharmazie, Pharmazeutische Chemie I, Universität Regensburg, D-93040 Regensburg, Germany Fax: +49- 941 - 943 4809 wolfgang.wiegrebe@chemie.uni-regensburg.de zu senden. -- Priv.-Doz. Dr. Herbert H. H. Homeier Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg, D-93040 Regensburg, Germany herbert.homeier@na-net.ornl.gov http://www.chemie.uni-regensburg.de/~hoh05008 From chemistry-request@server.ccl.net Sat Oct 23 18:12:03 1999 Received: from out4.prserv.net (out4.prserv.net [165.87.194.239]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id SAA22410 for ; Sat, 23 Oct 1999 18:12:03 -0400 From: jmmckel@attglobal.net Received: from schutz (slip-32-100-233-240.ny.us.prserv.net [32.100.233.240]) by out4.prserv.net (/) with SMTP id WAA84010 for ; Sat, 23 Oct 1999 22:03:53 GMT Message-ID: <38133E30.2873@attglobal.net> Date: Sun, 24 Oct 1999 18:13:20 +0100 Reply-To: jmmckel@attglobal.net X-Mailer: Mozilla 3.04 (WinNT; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Tuning code for PC's Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Folks, Recently I erased a mail message or two that were about tuning code for Intel and AMD, etc. I believe there was a reference to Donguerra's work therein. If someone still has the original message, and/or some of the pertinent web addresses therein, I would be most appreciateive to get them again. Thanks, John McKelvey