From peeter@tera.chem.ut.ee Mon Oct 16 05:11:16 1995 Received: from tera.chem.ut.ee for peeter@tera.chem.ut.ee by www.ccl.net (8.6.10/950822.1) id FAA28859; Mon, 16 Oct 1995 05:04:18 -0400 Received: (from peeter@localhost) by tera.chem.ut.ee (8.6.12/8.6.9) id MAA05210 for CHEMISTRY@www.ccl.net; Mon, 16 Oct 1995 12:08:29 +0200 From: Peeter Burk Message-Id: <199510161008.MAA05210@tera.chem.ut.ee> Subject: Complex-formation reactions To: CHEMISTRY@www.ccl.net Date: Mon, 16 Oct 1995 12:08:29 +0200 (EET) X-Mailer: ELM [version 2.4 PL24] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Content-Length: 911 Dear Colleagues, Recently I was asked about the possibility of modeling complex formation reaction between metal cations (Mg2++, Zn2++, etc.) and different complexing agents (EDTA, citric acid, etc. anions) using semiempirical (or ab initio or DFT) calculations. It seemed to me an interesting problem and so I looked for literature references on this topic. So far I have not found anything. Can some kind sound point me to relevant references? And what is your opinion on such modeling - suggestions, tips, criticisms? I will summarize for the list if there will be something to summarize. Best regards Peeter -- Peeter Burk, Ph.D. Jakobi 2, EE2400 Tartu, Estonia Institute of Chemical Physics Phone (372-7) 441-453 Tartu University Fax (372-7) 441-453 Estonia E-mail peeter@chem.ut.ee From Vincent@averell.umh.ac.be Mon Oct 16 06:26:17 1995 Received: from vm1.umh.ac.be for Vincent@averell.umh.ac.be by www.ccl.net (8.6.10/950822.1) id GAA29140; Mon, 16 Oct 1995 06:14:48 -0400 From: Received: from averell.umh.ac.be by vm1.umh.ac.be (IBM VM SMTP V2R2) with TCP; Mon, 16 Oct 95 11:12:42 GMT Received: by averell.umh.ac.be (AIX 3.2/UCB 5.64/4.03) id AA17209; Mon, 16 Oct 1995 11:13:31 +0200 Message-Id: <9510160913.AA17209@averell.umh.ac.be> Subject: IR and Raman Intensities? To: chemistry@www.ccl.net (CCL-request) Date: Mon, 16 Oct 1995 11:13:31 +0100 (DFT) X-Mailer: ELM [version 2.4 PL0] Content-Type: text Content-Length: 1152 Hi everybody, Could anybody explain me how are calculated the IR and Raman intensities in the G92 programm? Those intensities are expressed in km/mol and A**4/amu, respectively, from expression including variation of dipolar moment or polarisability. However I can not find the exact expression leading to those units. Could anybody help me? Thanks in advance. Vincent **************************************************************** * Vincent Parente * * Service de Chimie des Materiaux Nouveaux * * Center for Research in Molecular Electronics and Photonics * * University of Mons-Hainaut * * 20, Place du Parc, B-7000 Mons, BELGIUM * * e-mail : svincent@vm1.umh.ac.be * * Vincent@averell.umh.ac.be * * fax : +32 65 37 3366 * * +32 65 37 3054 * * tel : +32 65 37 3361 * **************************************************************** From tomura@crystal.ims.ac.jp Mon Oct 16 07:26:18 1995 Received: from crystal.ims.ac.jp for tomura@crystal.ims.ac.jp by www.ccl.net (8.6.10/950822.1) id HAA29527; Mon, 16 Oct 1995 07:21:15 -0400 Received: from [133.48.164.88] by crystal.ims.ac.jp (8.6.12+2.5W/TISN-1.3/R2) id UAA15804; Mon, 16 Oct 1995 20:20:27 +0900 Message-Id: <199510161120.UAA15804@crystal.ims.ac.jp> Date: Mon, 16 Oct 1995 20:20:27 +0900 To: CHEMISTRY@www.ccl.net From: Masaaki TOMURA Subject: Band Structure Calculation of Organic Conductor MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear all, I've studied synthesis and structure of organic conductors such as TTF-TCNQ or BEDT-TTF salts etc... I am looking for a program for calculating a crystal orbital and a band structure of my compound with a semi-empirical MO method. Of course, the molecular structure of my compound was already solved by X-ray crystallographic analysis. What program is better? And how can I get the program? Thanks in advance, ------------------------------------------- Masaaki TOMURA Chemical Materials Center Institute for Molecular Science Myodaiji, Okazaki 444, Japan Phone: +81(Japan)-564-55-7486 Facsimile: +81(Japan)-564-54-2254 ------------------------------------------- From doublet@cth.u-psud.fr Mon Oct 16 10:41:21 1995 Received: from cth.cth.u-psud.fr for doublet@cth.u-psud.fr by www.ccl.net (8.6.10/950822.1) id KAA03570; Mon, 16 Oct 1995 10:28:59 -0400 Received: (from doublet@localhost) by cth.cth.u-psud.fr (8.6.12/8.6.6) id PAA19264; Mon, 16 Oct 1995 15:29:05 +0100 Date: Mon, 16 Oct 1995 15:29:05 +0100 From: Marie-Liesse Doublet Message-Id: <199510161429.PAA19264@cth.cth.u-psud.fr> To: CHEMISTRY@www.ccl.net, tomura@crystal.ims.ac.jp Subject: Re: CCL:Band Structure Calculation of Organic Conductor Hi, For this kind of huge compounds, Extended Huckel method is one of the best. Of course it depends of what you want to calculate. If you are interested in the electrical properties, this method has already given the proof of its usefulness. Canadell and coworkers have shown for a large variety of these salts (as well as for the M(dmit)2, BET-TTF, EDT-TTF salts) that the electrical properties are govern by the intermolecular interactions. These intermolecular interactions are quite well described by the Huckel method. The programm called EHMACC has been initially written by Whangbo and coworkers. (whangbo@chvzmw.chem.ncsu.edu). If you are interested in this programm you can contact Prof. M.-H. Whangbo in north Carolina. For a review of the validity of EHT on the calculation of the physical properties of organic conductors, you can find few examples in J. Phys. France I (1993, 1994, 1995). Good luck, Marie-Liesse DOUBLET *************************************** Laboratoire de Structure et Dynamique des Systemes Moleculaires et Solides Universite de Montpellier II Bat. 15 - Boite Courrier 14 34 095 Montpellier Cedex FRANCE tel : (33) 67 14 38 83 fax : (33) 67 14 33 04 e-mail : doublet@cth.u-psud.fr *************************************** From owner-chemistry@ccl.net Mon Oct 16 11:41:21 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA05415; Mon, 16 Oct 1995 11:36:54 -0400 Received: from utarlg.uta.edu for B314U09@UTARLG.UTA.EDU by bedrock.ccl.net (8.6.10/950822.1) id LAA06252; Mon, 16 Oct 1995 11:36:52 -0400 From: Received: from UTARLG.UTA.EDU by UTARLG.UTA.EDU (PMDF V5.0-4 #8453) id <01HWI6VL7U8G9OHEQS@UTARLG.UTA.EDU> for chemistry@ccl.net; Mon, 16 Oct 1995 10:36:50 -0500 (CDT) Date: Mon, 16 Oct 1995 10:36:21 -0500 (CDT) Subject: Gaussian92 question To: chemistry@ccl.net Message-id: <01HWI6WEEOLU9OHEQS@UTARLG.UTA.EDU> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Dear netters, recently we had a problem when running Gaussian92 on a large system. We were modelling dna segments running STO-3G single shot calculations on an RS6000. Everything was fine until we tried to run a case with 1177 basis functions (790 occupied). Using the same input as for the smaller members of the series $ RunGauss %Mem=12000000 #p hf/sto-3g geom=coord scf=direct pop=mk scfcon=7 test pentamer 0 1 coordinates for a bunch of atoms we got the following error message: Leave Link 401 at Fri Oct 13 00:10:38 1995, MaxMem= 12000000 cpu: 10810.0 (Enter /ibmtmp/dennis/g92/g92/l502.exe) A Direct SCF calculation will be performed. Using DIIS extrapolation. IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 IRadAn= 0 ScaDFX= .0000 .0000 .0000 .0000 Closed shell SCF: Requested convergence on RMS density matrix=1.00D-07 within 64 cycles. Requested convergence on MAX density matrix=1.00D-05. Integral symmetry usage will be decided dynamically. IEnd= 4526890 IEndB= 4526890 NGot= 12000000 MDV= 8863841 LenX= 8863841 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0: MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. Fock matrices symmetrized in FoFDir. E= -.933531580916218D+05 Erroneous write. write -1 instead of 4096 Could you tell me what should we do to run this job? (and perhaps larger ones as well?) Your help is greatly appreciated. Agnes Derecskei Department of Chemistry and Biochemistry The University of Texas at Arlington Arlington, Texas From owner-chemistry@ccl.net Mon Oct 16 13:26:22 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id NAA07595; Mon, 16 Oct 1995 13:20:01 -0400 Received: from soochak.ncst.ernet.in for parthi@aero.iisc.ernet.in by bedrock.ccl.net (8.6.10/950822.1) id NAA07025; Mon, 16 Oct 1995 13:19:36 -0400 Received: from aero.iisc.ernet.in (aero.iisc.ernet.in [144.16.73.100]) by soochak.ncst.ernet.in (8.6.8.1/8.6.6) with ESMTP id WAA15087; Mon, 16 Oct 1995 22:48:44 +0530 Received: by aero.iisc.ernet.in (ERNET-IISc/SMI-4.1) id WAA17481; Mon, 16 Oct 1995 22:48:36 +0500 Date: Mon, 16 Oct 1995 22:48:36 +0500 (GMT+0500) From: S Parthiban To: B314U09@UTARLG.UTA.EDU cc: chemistry@ccl.net Subject: Re: CCL:G:Gaussian92 question In-Reply-To: <01HWI6WEEOLU9OHEQS@UTARLG.UTA.EDU> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Agnes Derecskei A while ago, another CCl member also posted similar question. But no one had responded. So I would like to share my views, although i am a novice in this area. Please do the following: 1) check your scratch file size. 2)type "limit" in the prompt; it will display the machine configuration values. Find the value of "filesize" (in Kbytes) If your scratch file size is higher than the filesize showed in step 2, then you will have this problem. This is one possible answer for your question. Best wishes S. Parthiban On Mon, 16 Oct 1995 B314U09@UTARLG.UTA.EDU wrote: > > Dear netters, > > recently we had a problem when running Gaussian92 on a large system. > We were modelling dna segments running STO-3G single shot calculations > on an RS6000. > Everything was fine until we tried to run a case with 1177 basis functions > (790 occupied). Using the same input as for the smaller members of the series > > $ RunGauss > %Mem=12000000 > #p hf/sto-3g geom=coord scf=direct pop=mk scfcon=7 test > > pentamer > > 0 1 > coordinates for a bunch of atoms > > we got the following error message: > > Leave Link 401 at Fri Oct 13 00:10:38 1995, MaxMem= 12000000 cpu: 10810.0 > (Enter /ibmtmp/dennis/g92/g92/l502.exe) > A Direct SCF calculation will be performed. > Using DIIS extrapolation. > IExCor= 0 DFT=F Ex=HF Corr=None ScaHFX= 1.0000 IRadAn= 0 > ScaDFX= .0000 .0000 .0000 .0000 > Closed shell SCF: > Requested convergence on RMS density matrix=1.00D-07 within 64 cycles. > Requested convergence on MAX density matrix=1.00D-05. > Integral symmetry usage will be decided dynamically. > IEnd= 4526890 IEndB= 4526890 NGot= 12000000 MDV= 8863841 > LenX= 8863841 > Fock matrices will be formed incrementally for 20 cycles. > Integral accuracy reduced to 1.0D-05 until final iterations. > > Cycle 1 Pass 0: > MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. > IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. > Fock matrices symmetrized in FoFDir. > E= -.933531580916218D+05 > Erroneous write. write -1 instead of 4096 > > Could you tell me what should we do to run this job? (and perhaps larger ones as well?) > > Your help is greatly appreciated. > > > Agnes Derecskei > > Department of Chemistry and Biochemistry > The University of Texas at Arlington > Arlington, Texas > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: owner-chemistry@ccl.net > -- Original Sender From: Address: B314U09@UTARLG.UTA.EDU > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > From qocruces@usc.es Mon Oct 16 14:56:23 1995 Received: from uscmail.usc.es for qocruces@usc.es by www.ccl.net (8.6.10/950822.1) id OAA09405; Mon, 16 Oct 1995 14:43:41 -0400 Received: by uscmail.usc.es (5.67b/1.34) id AA06886; Mon, 16 Oct 1995 19:43:07 +0100 Date: Mon, 16 Oct 1995 19:43:07 +0100 From: qocruces@usc.es (Jacobo Cruces Colado) Message-Id: <199510161843.AA06886@uscmail.usc.es> To: chemistry@www.ccl.net Subject: SwaN-MR again on line Dear netters: The last week, a small problem took out of line the server where the SwaN-MR program of Dr. Balacco can be found. Incidentally, Dr. Ballaco is also changing hise-mail address, so he could not be contacted. The sfdzuma.usc.es (193.144.75.69) is on line again, so the program is availablefor all of you. Dr. Balacco will get a new address very soon. Sorry by all problems & useless time... Jacobo Cruces From whitbeck1@llnl.gov Mon Oct 16 19:11:27 1995 Received: from pierce.llnl.gov for whitbeck1@llnl.gov by www.ccl.net (8.6.10/950822.1) id TAA14424; Mon, 16 Oct 1995 19:06:38 -0400 Received: from cmmw1.llnl.gov by pierce.llnl.gov (8.6.10/LLNL-1.18/llnl.gov-03.95) id QAA14222; Mon, 16 Oct 1995 16:06:37 -0700 Message-Id: <199510162306.QAA14222@pierce.llnl.gov> Date: Mon, 16 Oct 1995 16:05:02 -0700 From: whitbeck1@llnl.gov (Mike Whitbeck) To: chemistry@www.ccl.net Subject: React 3.21 Organization: LLNL Hello all, This note is to inform those interested in the availability of a new release of my reaction kinetics software. The program is available in compiled form for the Macintosh, DOS, and OS/2 platforms. I compiled and tested it on a Mac PPC using system 7.5; the DOS and OS/2 compiles are courtesy of George McBane (OSU). Look for React 3.21 in the CCL archives. (****** this program is not supported, no affialiation with the University of California, LLNL or the US Gov't. **************) A brief reminder. This program takes reaction mechanisms in the form: Mechanism from Edelson, J Chem Ed 52, 642 (1975) 5e-8 O2- + Cs+ --> Cs + O2 1e-12 Cs+ + e- --> Cs 3.24e-3 Cs --> Cs+ + e- .4 O2- --> O2 + e- this is a comment 1.76e-16 O2 + Cs --> CsO2 1.24e-30 O2 + O2 + e- --> O2 + O2- 1.4e-16 O2 + e- --> O2- builds the differential equation set and finds a numerical solution. It borrows heavily from programs available from netlib@ornl.gov As a bonus specific reactions can be flagged to have their rate constants adjusted using a least-squares criterion and experimental measurements of time-concentration profiles. Sample files and a brief manual are included. Plain text (ascii), and MS Word versions. No promises, warranties not even decent error messages so use at your own risk. If you use it in published research cite the program please. Copy and share freely but don't sell, remarket or charge for the program! Enjoy, Dr. Michael Whitbeck (whitbeck1@popcorn.llnl.gov) Chemistry & Material Science Division Lawrence Livermore National Laboratory ****** this program is not supported, no affialiation with the University of California, LLNL or the US Gov't. ************** From info@molecules.com Mon Oct 16 19:41:27 1995 Received: from nic.cerf.net for info@molecules.com by www.ccl.net (8.6.10/950822.1) id TAA14693; Mon, 16 Oct 1995 19:36:55 -0400 Received: from tonyt.nic.cerf.net (molecules.com [134.24.2.162]) by nic.cerf.net (8.6.10/8.6.9) with SMTP id QAA14860 for ; Mon, 16 Oct 1995 16:36:57 -0700 Date: Mon, 16 Oct 95 16:24:04 PDT From: David Segrist Subject: Molecules-3D Test Drive now available To: chemistry@www.ccl.net X-Mailer: Chameleon - TCP/IP for Windows by NetManage, Inc. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII The Molecules-3D Test Drive (for both Windows and Macintosh is available by anonymous FTP. The files (M3DTDWIN.ZIP and M3DTDMAC.BIN) and information about them are located at ftp.cerf.net in the directory /pub/vendor/molecules/test_drive. This is a "test drive" of simple-to-use package that enables you to: (A) build, optimize, edit and export 3D molecular models, as well as, (B) construct 2D Lewis diagrams and convert them to 3D models. David Segrist Molecular Arts Technical Support --------------------------------------------------------- Molecular Arts Corporation | Hanover Corporate Centre | CompuServe: 71644,3626 1532 E. Katella Ave., Suite 1000 | Voice: (714) 634-8100 Anaheim, California 92805, USA | FAX: (714) 634-1999 --------------------------------------------------------- ftp.cerf.net /pub/vendor/molecules From owner-chemistry@ccl.net Mon Oct 16 16:14:03 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id QAA11750; Mon, 16 Oct 1995 16:14:02 -0400 Received: from SLVAXA.umsl.edu for C1790@SLVAXA.UMSL.EDU by bedrock.ccl.net (8.6.10/950822.1) id QAA08463; Mon, 16 Oct 1995 16:13:57 -0400 Received: from SLVAXA.UMSL.EDU by SLVAXA.UMSL.EDU (PMDF V4.3-7 #2503) id <01HWIGQG1OEAAC2WD0@SLVAXA.UMSL.EDU>; Mon, 16 Oct 1995 15:17:32 CDT Date: Mon, 16 Oct 1995 15:17:32 -0500 (CDT) From: BILL WELSH Subject: Calculating polymer moduli via ampac/mopac To: chemistry@ccl.net Message-id: <01HWIGQG1Y1GAC2WD0@SLVAXA.UMSL.EDU> Dear Netters, Can someone direct me to a version of ampac and/or mopac that enables calculations of the tensile modulus of polymers. I know that some of the commercial packages contain such modules, but I was looking for something cheaper. Thanks ... Bill Welsh Dept. of Chemistry Univ. of MO-St. Louis From owner-chemistry@ccl.net Mon Oct 16 15:07:54 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id PAA09848; Mon, 16 Oct 1995 15:07:53 -0400 Received: from ns2.harvard.edu for marty@ionchannel.med.harvard.edu by bedrock.ccl.net (8.6.10/950822.1) id PAA07957; Mon, 16 Oct 1995 15:07:50 -0400 Received: by ns2.harvard.edu (5.65/DEC-Ultrix/4.3) id AA00875; Mon, 16 Oct 1995 15:07:02 -0400 Received: from ionchannel.med.harvard.edu by heimdall.med.harvard.edu.med.harvard.edu (4.1/SMI-4.1) id AA08077; Mon, 16 Oct 95 14:59:22 EDT Received: from [134.174.159.173] by ionchannel.med.harvard.edu via SMTP (931110.SGI/920502.SGI) for @heimdall.med.harvard.edu:JayHTI5151@aol.com id AA21979; Mon, 16 Oct 95 15:06:41 -0700 Date: Mon, 16 Oct 95 15:06:41 -0700 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: chemistry@ccl.net From: marty@ionchannel.med.harvard.edu (Marty Gallagher) Subject: bioavailability/summary of antivirals Cc: JayHTI5151@aol.com -----BEGIN PGP SIGNED MESSAGE----- Hello, I am interested in obtaining a list of pharmaceuticals that have an especially low oral bioavailability. Does anyone know where such a list has been published? On an unrelated note, last week I asked the CCL subscribers for pointers to good review articles that outline current questions concerning the development of antivirals. Since then, I received many excellent responses. Thanks to all those who replied! I've summarized the responses below for those who are interested. Thanks again, Marty Gallagher ============================================================================== SUMMARY OF REVIEWS ON ANTIVIRAL DEVELOPMENT --- Thanks to all those who responded! cpatterson@watson.princeton.edu (Catherine Patterson): There is a three volume set of books by Fields on _Virology_. One of the chapters is specifically titled "Antivirals". I think it references clincally used as well as drugs used in research. From: STEWARTK@randb.pprd.abbott.com Kent Stewart Marty: Every year the American Chemistry Society Division of Medicinal Chemistry publishes a volume of Annual Reports in Medicinal Chemistry. I would expect that any research library would have the set of volumes. The nice thing about the indexing is that it is cummulative. Thus you can easily pull off the latest volume and search antiviral, antiinfective, antibacterial, etc. and within minutes get a "cutting edge" review from experts in the field. This is always a good place to start when starting a new field within medicinal chemistry. In your case, there are several nice reviews of anti-viral agents in the last few years. Saul Wolfe Please take a look at Can. J. Chem. 66, 2687-2762 (1988) (5 papers), Can. J. Chem. 72, 1014-1075 (1994) (5 papers) and JACS 117, 4240 (1995). The JACS paper is the tip of an iceberg. Ronald D Ferguson Have you ever considered using a combinatorial chemical approach. You could either use synthetic techniques or Phage CombiChem approaches. Another news group which I review discusses these topics and I'm sure that you would find some insight into your research topic. The address is given below. If you want, in a few days I could scan my literature articles for a viral application and return the results. Unfortunately, I won't have time until the weekend. Combinatorial Chemical News Group: bionet.molecules.repertoires amt@ftn.net (Adi Treasurywala) Some time ago I was involved with a project to do some structure based drug design on agents against the common cold virus (Rhinoviruses). I found that to be an EXCELLENT challenge. Many questions remain unanswered about the details of the reproductive cycle of these viruses although an ENORMOUS amount (including several good X-ray structures of the intact virions) is known. Behind each one of these unknowns IMHO lies a potential drug design target and a potential for the greater understanding about these fascinating entities. I have published some papers in this area but the principles are Guy Diana, and Michael Rossmann. Walter Hoeksma Although somewhat dated you might try looking at the review ANTIVIRAL THERAPY:CURRENT CONCEPTS AND PRACTICES by Bonnie Bean This review is in CLINICAL MICROBIOLOGY REVIEWS April 1992 vol 5 no 2 pages146-182 Wayne Steinmetz 1) The following review article outlines the development of inhibitors to HIV protease. Leads from that project are in Phase II clinical trials. J. Greer, J. W. Erickson, J. J. Baldwin, and M. D. Varney, "Application of the Three-Dimensional Structures of Protein Target Molecules in Structure-Based Drug Design", J. Med. Chem., Vol. 37, 1035-1054 (1994). 2) Vol. 203 in Methods of Enzymology is dedicated to molecular design and modeling and has a number of useful articles. Have you considered spending a postdoc in industry? I spent my third sabbatical leave at Abbott Labs and greatly benefited from the year there. Marja_van_Zeijl_at_USPRMG42@internetmail.pr.cyanamid.com A supplement of the journal Antiviral Chemistry and Chemotherapy covered most of the current issues in antiviral chemotherapy. The issue is: #6, Supplement 1. One of the papers was: In search of the perfect antiiral, by G. Darby (p54-63). -----BEGIN PGP SIGNATURE----- Version: 2.6.2 iQCVAwUBMIJ0lxh3SXeb+uPVAQFb7wP/VmSZqOeS2TXgscBLUpJwB1qcRNvGblV4 q1WmbQ5vfTews5x64q3IgHkaUdJdTSUSGVF1pby4kLodQG/kNCJKf6lCk4iavU+s YHSoulRhqEv8Rk78QJ+ShuEmMWLNUAbHKlfTufiE6pGZ6XqMQ4gCXCYO8jizMoLz obvqOMHfkLU= =MoS8 -----END PGP SIGNATURE----- ========================================================================= Martin J. Gallagher phone: (617) 432-1729 Dept. of Neurobiology fax: (617) 734-7557 Harvard Medical School E-mail: marty@ionchannel.med.harvard.edu 220 Longwood Ave http://ionchannel.med.harvard.edu/~marty Boston, MA 02115 =========================================================================== Finger, or WWW for PGP Public Key =========================================================================== -- When I feed the poor, they call me saint. When I ask why the poors do not have food, they call me communist - Archbishop Camaran