From ragno@naxos.caspur.it Tue Jan 21 03:26:17 1997 Received: from mail.caspur.it for ragno@naxos.caspur.it by www.ccl.net (8.8.3/950822.1) id DAA03516; Tue, 21 Jan 1997 03:06:21 -0500 (EST) Received: from naxos.caspur.it (naxos.caspur.it [193.204.5.8]) by mail.caspur.it (8.8.4/8.8.4) with ESMTP id JAA25098 for ; Tue, 21 Jan 1997 09:05:50 +0100 Received: from localhost (ragno@localhost) by naxos.caspur.it (8.8.4/8.8.4) with SMTP id JAA25666 for ; Tue, 21 Jan 1997 09:05:50 +0100 (MET) Date: Tue, 21 Jan 1997 09:05:49 +0100 (MET) From: Gianluca Sbardella To: chemistry@www.ccl.net Subject: Molar absorbivity of NNRTI Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleagues, I'm a medicinal chemist at the University of Rome (Italy). My research team is very interested in NNRTI (non nucleoside reverse transcriptase inhibitors). We're looking for molar absorbivity constants (UV determination) of some well-known NNRTI (nevirapine, TIBO, HEPT, MKC 442). Could anybody help us (references, addresses or whatsoever...)? Thank you very much in advance, Dr. Gianluca Sbardella *************************************************************** * * * Dr. Gianluca Sbardella E-mail: r.ragno@caspur.it * * Dip. Studi Farmaceutici * * Universita' "La Sapienza" Phone: 39-6-49913814 * * P.le A. Moro, 5 Fax: 39-6-491491 * * 00185 Roma * * ITALY * * * *************************************************************** From ccl@www.ccl.net Tue Jan 21 11:17:52 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id LAA05865; Tue, 21 Jan 1997 11:05:23 -0500 (EST) Received: from myriad.cis.pitt.edu for SATYAM@vms.cis.pitt.edu by bedrock.ccl.net (8.8.3/950822.1) id LAA26449; Tue, 21 Jan 1997 11:05:22 -0500 (EST) From: Received: from vms.cis.pitt.edu by vms.cis.pitt.edu (PMDF V4.3-10 #16365) id <01IEH0T4EJSG95Y0EL@vms.cis.pitt.edu>; Tue, 21 Jan 1997 11:05:19 -0400 (EDT) Date: Tue, 21 Jan 1997 11:05:19 -0400 (EDT) Subject: Problems with Gaussian 94 on R8000 with Irix6.2.. To: chemistry@ccl.net Message-id: <01IEH0T4FKIQ95Y0EL@vms.cis.pitt.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT From ccl@www.ccl.net Tue Jan 21 11:18:03 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id LAA05886; Tue, 21 Jan 1997 11:09:57 -0500 (EST) Received: from myriad.cis.pitt.edu for SATYAM@vms.cis.pitt.edu by bedrock.ccl.net (8.8.3/950822.1) id LAA26594; Tue, 21 Jan 1997 11:09:54 -0500 (EST) From: Received: from vms.cis.pitt.edu by vms.cis.pitt.edu (PMDF V4.3-10 #16365) id <01IEH0ZCA7E895Y0EL@vms.cis.pitt.edu>; Tue, 21 Jan 1997 11:09:50 -0400 (EDT) Date: Tue, 21 Jan 1997 11:09:50 -0400 (EDT) Subject: PROBLEMS WITH G94 on R8000 with IRIX6.2.. To: chemistry@ccl.net Message-id: <01IEH0ZCBA0I95Y0EL@vms.cis.pitt.edu> X-Envelope-to: chemistry@ccl.net X-VMS-To: IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear Netters, I would appreciate if anyone of you have faced similar problem like this on IRIX6.2 on R8000 and Gaussian94.. Problem : When monitoring a running Gaussian Job using Unix command top we see that the same process id of the G94 link (submitted by user1) is shown to be owned by root and other users of the system (incl. user1) as "top" refreshes it's screen. Even while other users are not logged on. Please respond to me (satyam+@pitt.edu) or Marc(pedulla+@pitt.edu). Thanks Satyam and Marc From watts@gwinn.medc.umn.edu Tue Jan 21 19:17:54 1997 Received: from chet.medc.umn.edu for watts@gwinn.medc.umn.edu by www.ccl.net (8.8.3/950822.1) id SAA09572; Tue, 21 Jan 1997 18:20:37 -0500 (EST) Received: from gwinn.medc.umn.edu (root@gwinn.medc.umn.edu [160.94.158.215]) by chet.medc.umn.edu (8.8.3/8.6.9) with ESMTP id RAA22713 for ; Tue, 21 Jan 1997 17:20:37 -0600 (CST) Received: from localhost (watts@localhost) by gwinn.medc.umn.edu (8.8.3/8.6.9) with SMTP id RAA13963 for ; Tue, 21 Jan 1997 17:20:35 -0600 (CST) Date: Tue, 21 Jan 1997 17:20:35 -0600 (CST) From: Chuck Watts To: The Computational Chemistry List Subject: Protein Hydration and Spectral Density Functions. (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL: I have a small queation for you that is not completely computational in nature although it does pertain to the investigation of biomolecular dynamics using NMR and I know that many NMR spectroscopists subscribe to this list. I was recently reading the papers Otting, G.; Liepinsh, E.; Wutrich, K. (1991) "Protein Hydration in Aqueous Solution" Science 254, 974-980. and Kubinec, M. G.; Wemmer, D. E. (1992) "NMR Evidence for DNA Bound Water in Solution" JACS 114, 8739-8740. In these papers combined NOESY and ROESY experiments are used to measure the lifetimes of waters bound to BPTI and DNA as interpreted by a Random Diffusion model. The model consists of a protein molecule with a radius rp, a proton spin displaced from the protein center by pp, and a rotational correlation time of tp, a water molecule with a radius rw, a proton spin displaced from the water center by pw, and a rotational correlation time of tw, the protein and water are related to each other via the diffusion coefficient D which can then be translated into a correlation time for the interaction using the Einstein-Smoluchowski relation. The NOE and ROE rates dependency on the spectral density function are then given as k(NOE) = 6J(2wo) - J(0) k(ROE) = 3J(wo) + 2J(0) and it is stated that the spectral density is related to the rate processes that govern the modulation of the dipole-dipole coupling of the system. My question is as follows, I can easily find the generic treatment of the spectral density function that relates its dependency on a single correlation time with the assumption of isotropic tumbling, how is the spectral density function used in these studies different from this and how specifically did they generate the NOE/ROE vs. 1/D curves for this paper given the data above. Sorry, I know this pobably isn'y a short queation but I thought someone on the list might have some insight as to the solution. Best Wishes, Charles R. Watts ************************************ Department of Medicinal Chemistry * * College of Pharmacy * An appeaser is one who feeds * University of Minnesota * a crocodile, hoping it will eat * 8-101 HSUF * him last. * 308 Harvard St. SE. * * Minneapolis, MN 55455 * -Winston Churchill * Phone: (612) 624-5486 * * Fax: (612) 626-4429 * * E-Mail: watts004@128.101.118.21 ************************************