From netsci@awod.com Thu Sep 12 11:11:15 1996 Received: from sumter.awod.com for netsci@awod.com by www.ccl.net (8.7.5/950822.1) id KAA16245; Thu, 12 Sep 1996 10:39:41 -0400 (EDT) Received: from [198.81.225.245] (chs0156.awod.com [198.81.225.245]) by sumter.awod.com (8.6.12/8.6.12) with SMTP id KAA03948; Thu, 12 Sep 1996 10:39:34 -0400 X-Sender: arichon@awod.com (Unverified) Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 12 Sep 1996 10:45:37 +0100 To: chemistry@www.ccl.net From: netsci@awod.com (Network Science) Subject: September Issue of NetSci Cc: netsci@awod.com The September issue of NetSci is on-line at: http://www.awod.com/netsci/ This month, the topic is Advances in Screening. Articles include: "Statistical Considerations in High Throughput Screening", Michael W. Lutz, J. Alan Menius, Rebecca Gooding Laskody, Paul L. Domanico, Aaron S. Goetz, David L. Saussy and Tom Rimele - Glaxo Wellcome Research "The Successful Partnership of Biotechnology Based Screen Development with High Throughput Screening", Patricia Rose, Jessica Gorman, Steven Kurtz, Pramathesh Patel and Prabhavathi Fernandes - Bristol-Myers Squibb "Virtual Wells: Combinatorial Biology Demands Ultra-High-Throughput Screening", Kathlene A. Thompson - ChromaXome Corporation From owner-chemistry@ccl.net Thu Sep 12 12:11:26 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id LAA16558; Thu, 12 Sep 1996 11:33:23 -0400 (EDT) Received: from www.hyper.com for polowin@hyper.hyper.com by bedrock.ccl.net (8.7.5/950822.1) id LAA08102; Thu, 12 Sep 1996 11:33:19 -0400 (EDT) Received: from hyper.hyper.com (hyper.hyper.com [204.50.97.9]) by www.hyper.com (8.6.12/8.6.12) with SMTP id LAA07633; Thu, 12 Sep 1996 11:32:59 -0400 Received: by hyper.hyper.com (920330.SGI/920502.SGI) for @www.hyper.com:chemistry@ccl.net id AA25433; Thu, 12 Sep 96 11:32:52 -0400 Date: Thu, 12 Sep 96 11:32:52 -0400 From: polowin@hyper.hyper.com (Joel Polowin) Message-Id: <9609121532.AA25433@hyper.hyper.com> To: Steve Bennett , CCL Users Subject: Re: CCL:Polarizablities > Date: Wed, 11 Sep 1996 17:42:17 -0400 (EDT) > From: Steve Bennett > > We are looking for a program (or even better source code) of a > program that calculates polarizabilities of molecules. I am familiar > with an old (1976) empirical method devised by Miller and Savchik (JACS > 101, 7206) but would like a more recent program adaptable to > organometallic species, in addition to organics. Thanks in advance. > Results will be compiled and reposted. See Miller (JACS *112*, 8533 (1990)) for such a method. We've implemented this in our ChemPlus QSAR Properties module, using additional parameters from Bondi (_J. Phys. Chem._ *68*, 441 (1964)) and Shannon and Prewitt (_Acta Cryst._ *B25*, 925 (1969)) to handle at least some organometallics. For example, I optimized ferrocene with ZINDO/1 in HyperChem and calculated its polarizability with ChemPlus as 14.50 A^3. Joel ------------ Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com WWW: http://www.hyper.com/