From owner-chemistry@ccl.net Thu Jul 20 05:11:04 1995 Received: from maila.surrey.ac.uk for chp1aa@surrey.ac.uk by www.ccl.net (8.6.10/930601.1506) id FAA26477; Thu, 20 Jul 1995 05:01:05 -0400 Received: from central.surrey.ac.uk by maila.surrey.ac.uk with SMTP (PP); Thu, 20 Jul 1995 10:00:45 +0100 Received: by central.surrey.ac.uk (1.37.109.8/16.2) id AA04234; Thu, 20 Jul 1995 10:00:42 +0100 From: Mr Andrew D Allen Message-Id: <9507200900.AA04234@central.surrey.ac.uk> Subject: Compound database needed To: chemistry@ccl.net Date: Thu, 20 Jul 95 10:00:42 BST Mailer: Elm [revision: 70.85] I am looking for a compound database for a colleague the requirements are that it must run on a IBM PC 286 and enable searching by part of a word. eg search for amino* to get any compound with amino in it. Thanks for your attention. Andy -- ############################################################################## Structural and Computation Chemistry Group________chp1aa@uk.ac.surrey - JANET. Department of Chemistry___________________________phone_______+44-1483-259591. University of Surrey______________________________fax_________+44-1483-259514 Guildford,________________________________________ftp___________131.227.110.69 Surrey, GU2 5XH, UK_________________WWW http://www.chem.surrey.ac.uk/~chp1aa/ ############################################################################## From owner-chemistry@ccl.net Thu Jul 20 12:11:15 1995 Received: from vixen.wustl.edu for reece@vixen.wustl.edu by www.ccl.net (8.6.10/930601.1506) id MAA04289; Thu, 20 Jul 1995 12:06:59 -0400 Received: by vixen.wustl.edu (950215.SGI.8.6.10/940406.SGI.AUTO) id LAA22116; Thu, 20 Jul 1995 11:07:28 -0500 Date: Thu, 20 Jul 1995 11:07:15 -0500 (CDT) From: Reece Kimball Hart To: chemistry@ccl.net Subject: ANNOUNCE: automated PDB retrieval Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII This is an announcement for getpdb, a ksh script which automates incremental mirroring of the Protein Data Bank. It requires only standard Unix utilities (ftp, sed, nawk, cut, zcat). The script contains much more detail about features, usage, and requirements. Comments are welcome. getpdb may be obtained from: http://dasher.wustl.edu/~reece/src/getpdb ftp://dasher.wustl.edu/pub/getpdb/ -- Reece Reece Kimball Hart | email: reece@dasher.wustl.edu Biophysics & Biochemistry, Box 8231 | WWW: http://dasher.wustl.edu/~reece/ Washington Univ. School of Medicine | Phone: (314) 362-4198 (lab) 660 South Euclid | -7183 (fax) St. Louis, Missouri 63110 (USA) | PGP public key available by finger & WWW From owner-chemistry@ccl.net Thu Jul 20 12:26:18 1995 Received: from BIOMED.MED.YALE.EDU for RABLEN%KBWGPX@BIOMED.MED.YALE.EDU by www.ccl.net (8.6.10/930601.1506) id MAA04413; Thu, 20 Jul 1995 12:13:28 -0400 From: Received: from DECNET-MAIL (RABLEN@KBWGPX) by BIOMED.MED.YALE.EDU (PMDF V4.3-7 #6235) id <01HT3CGTNH9C008UX6@BIOMED.MED.YALE.EDU>; Thu, 20 Jul 1995 12:12:44 EDT Date: Thu, 20 Jul 1995 12:12:44 -0400 (EDT) Subject: CCL: Benchmarks for Gaussian 92 or Gaussian 94 To: chemistry@ccl.net Message-id: <01HT3CGTPW2A008UX6@BIOMED.MED.YALE.EDU> X-VMS-To: BIOMED::IN%"chemistry@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Hi, Does anyone have reliable benchmark figures comparing the performance of different workstations running typical, fairly large Gaussian 92 or Gaussian 94 jobs? I am interested in comparing the SGI Power Indigo2 (R8000/75 MHz) and the DEC AlphaStation 600 5/266 in particular. Please respond to paul@k9.chem.yale.edu if you have such information. Many thanks! -- Paul Rablen ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Dr. Paul R. Rablen paul@k9.chem.yale.edu Department of Chemistry Yale University ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ From owner-chemistry@ccl.net Thu Jul 20 14:11:17 1995 Received: from itc.univie.ac.at for stephan.irle@itc.univie.ac.at by www.ccl.net (8.6.10/930601.1506) id OAA07131; Thu, 20 Jul 1995 14:05:22 -0400 Received: from retsina.itc.univie.ac.at. (retsina.itc.univie.ac.at) by itc.univie.ac.at (5.65c/ITC-Vie(tk)-1.1m) id AA21646; Thu, 20 Jul 1995 20:05:17 +0200 Received: by retsina.itc.univie.ac.at. (5.65c/ITC-Vie(tk)-1.1s) id AA17712; Thu, 20 Jul 1995 20:05:16 +0200 From: stephan.irle@itc.univie.ac.at (Stephan Irle) Message-Id: <199507201805.AA17712@retsina.itc.univie.ac.at.> Subject: ADF/G92 binding energies SUMMARY To: chemistry@ccl.net Date: Thu, 20 Jul 1995 20:05:16 +0100 (MESZ) Organization: Institute for Theoretical Chemistry, University of Vienna Phone: (+43/1) 40480-679, priv. 4898087 Postal-Address: Waehringer Str. 17, A-1090 Wien, Austria Private-Address: Speckbachergasse 30/23, A-1160 Wien, Austria X-Mailer: ELM [version 2.4 PL20] Content-Type: text Content-Length: 4669 Dear Netters, two days ago i posted a (in fact very faint-hearted) message to CCL claiming to have detected a difference of about 70 kcal/mol in the binding energy of the hydrogen molecule (that makes up nearly 70% of the experimental and routinely calculated binding energy). =============================================== This was only due to my poor ability of reading program manuals and NOT DUE TO ADF! =============================================== Thanks to all who made me reading the manual! One mail needed only a single sentence to clear all confusion: > So the reason for difference between ADF and Gaussian (or DMol) is the: > > ===================================================================== > DIFFERENT DEFFINITION OF ATOMIC reference energies in ADF program > ====================================================================== Namely, the ADF binding energy is apparently calculated with respect to spin 'restricted' atoms. This term does not have the same meaning in DFT calculations (with ADF) than for Hartree-Fock ROHF calculations and must not be confused: > A restricted DFT calculation (with ADF) on an Hydrogen > atom will put 0.5 electron in spin-up and 0.5 in > spin-down, or more precisely: the charge density is > not spin-polarized. A rather new definition for somebody coming from LCAO-MO in his (or her) head, isn't it? Therefore, the self-interaction between these two times two half electrons has to be subtracted from the molecular energy to correct the molecular binding energy in order to compare w.r.t. ''atomic energies'' and not w.r.t. ''arbitrarily introduced fragment energies''. > In the large-distance dissociation limit the same > aspect produces the zero-value limit: an offset > w.r.t. the correct value of precisely two times > the difference between a restricted and an > unrestricted atom. The binding energies at the X-Alpha/DZP-optimized geometry now read: ADF: -83.2 kcal/mol G92: -84.8 kcal/mol which is a fairly good agreement considering the small basis sets of only DZP quality in both cases. Please note that i refer to alpha=0.7 and not 2/3; therefore the bond distance is shorter (better compared to 0.741 A from experiment or QCISD) by about 0.014 A than from pure Slater exchange. One last suggestion for a discussion: Within ADF (and probably also within other DFT programs) the initial density is guessed from SPHERICAL SYMMETRIC atoms. It is well known that atoms in molecules are quite deformed and NOT SPHERICAL SYMMETRIC. E.g. Fluorine in the F2 molecule has valence orbital occupations of Px**2 Py**2 Pz**1 if z is the bond axis. Boron orbital occupations in B2 are Px**0 Py**0 Pz**1. These values stem >from a least squares fit of the promolecular to the molecular electron density w.r.t. orbital occupations and orientations (W. H. E. Schwarz, K. Ruedenberg, L. Mensching, JACS 111 (1989), 6926): \deltaIQ = \delta\int dr^3 * [\rho(r) - \sum_a \rho_a(r;D_ij^a)]^2 = 0 where IQ="integrated squared difference density", \rho(r)=molecular electron density, \rho_a(r;D_ij^a)=atomic electron density from their atomic density matrix. The atomic density matrices D^a can be expressed with the help of diagonal matrices W^a which specify the orbital occupations and U^a which specify the orbital's shape (d,f orbitals) and orientations as: D^a = U^a * W^a * U^a+ Therefore the atomic valence state in the molecule is uniquely defined and free from an arbitrary guess. They are transferable among molecules with similar bond partners (e.g. Fluorine bonded to Carbon as well as Boron triply bonded to Carbon or Nitrogen: Their shape is always spherical oblate vertically to the bond axis, Carbon in pi-conjugated systems is always oblate in the bond plane, etc ...). Now two questions: Would it make sense to use this information for the startup density (so to say as convergence acceleration)? And second: This would require the use of 'unrestricted' fragments in ADF which are presently (ADF 1.1.3) not allowed. Another ADF user pointed out that this feature would be nice, e.g. > in the case of CH3* (where * is a unpaired > electron) reacting with H* you would like > to start the computation of CH4 with the > unrestricted density of CH3*, but you cannot. Probably there are more ADF users who have similar problems and would like the implementation of 'unrestricted' fragments? Again, thanks to all Stephan Irle -Stephan-Irle--stephan@itc.univie.ac.at--------------------------------------- http://www.itc.univie.ac.at/~stephan/ voice:+43/1/40480-679 From owner-chemistry@ccl.net Thu Jul 20 14:16:20 1995 Received: from dub-img-2.compuserve.com for 100317.2656@compuserve.com by www.ccl.net (8.6.10/930601.1506) id NAA06925; Thu, 20 Jul 1995 13:57:27 -0400 Received: by dub-img-2.compuserve.com (8.6.10/5.950515) id NAA13681; Thu, 20 Jul 1995 13:56:57 -0400 Date: 20 Jul 95 13:01:34 EDT From: Herbert Koeppen <100317.2656@compuserve.com> To: "Comput. Chem. List CCL" Subject: Summary: Combinatorial Chemistry Software Message-ID: <950720170134_100317.2656_BHG69-1@CompuServe.COM> Dear Netters, recently I asked > is anybody aware of or has experience with software > for planning a combinatorial chemistry library? Many > people in this field claim that the library should be > most diverse - however what diversity means isn't quite > clear. Software of that kind should be able to analyze > the similarity of the members of a planned library, e.g. > by generating a "virtual" library and analyzing the > molecular properties, e.g. shape or lipophilicity, of > the members of that library. > Is anybody aware of an email list or newsgroup > devoted to combinatorial chemistry? There are > computational aspects involved as just mentioned > but as well aspects of synthetic chemistry or automation > which should not be discussed here in this list. Thanks to all who answered that mail! I got several interesting hints and will answer some mails more specifically. Since I will be abroad for the next few weeks I have to postpone personal mails until I'll be back in my office again. Here is the summary of the mails I got: --------------------------------------------------------------------- I am not sure how pertinent Spartan V4.0 would be, but it contains recently developed code for similarity analysis and superpositioning (along with various other QSAR descriptors). Comb. Chemistry is an area I/we are interested in (there's a whole day of it at the QSAR Gordon conf)... Have you seen Spartan V4? Joe ------------------------------------------------------------------------ Joe Leonard jle@wavefun.com --------------------------------------------------------------------------------- --------- The answer to your question depends, to some extent, on how the "virtual library" is being generated. There are basically two cases: Case 1: The library will consist of "products" each of which results from the combination of two (or more) "reactants." Tripos' Legion software is a good example of software for the combinatorial reaction of reactants to form such libraries of products. An easy method for obtaining a diverse library of products is to perform a similarity-based diverse selection of reactants prior to the combinatorial "reaction" process. The Tripos Selector software provides various mechanisms for diverse selection from sets of reactants (or products) containing modest numbers (~10-20K) of compounds. Case 2: The library will consist of compounds which were NOT generated from lists of reactants. Examples of such libraries include compilations of existing databases and output from "de novo" programs. Assuming that you are talking about fairly large libraries (100K and up), diverse selection algorithms based on pairwise similarity are obviously less useful. We have developed and tested robust and highly efficient software for the selection of diverse subsets from very large libraries. This software could utilize any of the familiar molecular descriptors (lipophilicity, etc) but we have also developed novel, structure-based descriptors which appear to offer significant advantages. I'd be glad to discuss this further if you so desire. -- Bob Pearlman (pearlman@vax.phr.utexas.edu) --------------------------------------------------------------------------------- This is *THE* hot topic for software developers right now. Almost all the scientific modeling software houses have jumped on the band-wagon, (Tripos, MDL, Daylight, Biosym). Some have stuff for sale now, others are in development mode. > Is anybode aware of an email list or newsgroup > devoted to combinatorial chemistry? Check out the Network Science online newsletter for this month. The URL is: http://www.awod.com/netsci This month is all about Combinatorial Chem and Diversity. Also in the newsletter are descriptions of software offerings from several vendors. Gregory L. Durst email: gdurst@dowelanco.com --------------------------------------------------------------------------------- ------------- There are three companies right now that have good tools for combinatorial chemistry. Those are (not in any order of preference) Tripo, MSI and Daylight. Daylight offers its suite of software tools based on its "fingerprint" of molecules. You doo need either a statistician, or someone adept in clustering and representations of clusters to get full advantage of their software (Daylight is the acme (ie, best) of chemometric software!) Tripos and MSI do have competing packages for the design/analysis of combinatorial libraries. I have heard that they both are competitive in terms of what they offer (builders, database management tools, and their own flavors of descriptors/clustering tools). The advantage to these companies is that they offer complete solutions to modelling problems. Which one is better, well...time will tell! There is a molecular diversity mailgroup - if you post to MOL-DIVERSITY@listserv.Arizona.EDU they will tell you how to get on the mailing list. * Mark A. Zottola * markz@dna.chem.duke.edu --------------------------------------------------------------------------------- --- You may want to check http://palms.awod.com/netsci. It contains a number of good articles on combichem, as well as some information on available software packages. There is a MOL-DIVERSITY listserver. You can send a message to listserv@listserv.arizona.edu with a message SUBSCRIBE MOL-DIVERSITY . Cheers...Osman ------------------------------------------------- Osman F. Guner, PhD, Osman@mdli.com --------------------------------------------------------------------------------- ---------- There is a newsgroup on combinatorial chemistry. If noone else sends the information to you, I will hunt up the information. It sounds as if you should look at Tripos Legion & Selector. They use the Sybyl spreadsheet to analyze data. That's the only one that I know is tied into modeling programs. We will probably use MDL project planner to enumerate the library and export an SD file to be used in Sybyl. Yvonne Martin yvonne.martin@abbott.com --------------------------------------------------------------------------------- -------------- First the easy question. Yes, there is a combinatorial chemistry news group run by Zhan G. Zhao at Zhao@biosci.arizona.edu. You can sign up at LISTSERV@LISTSERV.ARIZONA.EDU. There is also a dedicated journal, "Molecular Diversity" which publishes its abstracts on-line, as well as literature and patent refs., symposium announcements, etc. at http://vesta.pd.com/. Yes, Tripos and Chemical Design have combinatorial library design software, and some companies like Chiron and Arris have proprietary software. I assume >from your message you want an unbiased screening library (not focused toward a particular target). Here are a few things to consider: While it is possible to generate a "virtual library" and select a subset with maximum "diversity", this is usually not the best approach (imho). Assuming a combinatorial library is based on modular chemistry, the alternative is to pick a diverse set of modules (read side-chains, substituents, or reagents), and assume the resulting library will be diverse. "BUT WAIT", you cry, "how can you make such a brash assumption"? Well, first of all, if your library will be all combinations of the selected starting materials at each position, that is a full-factorial design which implies good coverage of inter-site substituent space. I.e., the assumption is probably not bad. Second, if the chemistry is at all flexible, there should be from 100 to 1,000 possible reagents at each of at 3 or 4 sites of diversity. If there are not, it's probably not worth the bother of a design. This yields from 10^6 to 10^12 candidate compounds in the "virtual library", with from 5*10^11 to 5*10^23 pair wise similarities. Remembering that there are fewer than 10^5 seconds in a day, that doesn't leave time for each property calculation or similarity measure on the virtual library. Thus, one is faced with dilemma, "Should I base my design on a trivially simplistic chemical property or similarity calculation in order to avoid the assumption that diverse side-chains yield diverse libraries, or should I tolerate that assumption, and try to do the most sophisticated property calculation I can"? Needless to say, I choose the latter. Third, even if you could calculate meaningful properties on the entire virtual library, you must then choose a COMBINATORIAL subset. I.e. the final design is not just the subset of compounds that maximizes the diversity, but the best subset that can be made from all combinations of some small sets of reagents. This is a tricky constraint, and I'm not aware of any good solutions. Fourth, while there are many ways to define diversity, it seems that any method should minimize redundancy and maximize the even, balanced coverage of all relevant molecular properties. (I prefer D-optimal design). This is greatly facilitated if the compounds can be embedded into a "property space", i.e. assigned Cartesian coordinates, but many useful diversity calculations just yield similarities, not properties. Similarities can easily be converted to coordinates using multidimensional scaling for 2,000 candidate side-chains, but not for a virtual library of 10^9 candidate molecules. Finally, the experimental design MUST augment, not supplant, the knowledge and intuition of experienced medicinal chemists who can suggest pharmacophoric groups, evaluate synthetic feasibility, eliminate toxiphores, suggest pro-drug surrogates, etc. Thus, the design should allow bias, such as at least so many side-chains from a "drug like" set, at most so many that will require protection chemistry, etc. Also, the actual compound selection should be performed interactively with the medicinal chemist, so it should be very fast, preferably a few minutes or less per design cycle. Again, this is possible for thousands of side-chains but not for millions of assembled virtual molecules. A system based on this philosophy is described in: Measuring Diversity: Experimental Design of Combinatorial Libraries for Drug Discovery., Martin, EJ, Blaney, JM, Siani, MA, Spellmeyer, DC, Wong, AK, Moos, WH, J. Med. Chem, 38(9), 1431, (1995). Eric Martin martine@chiron.com --------------------------------------------------------------------------------- --------- Tripos, Inc. has a suite of software tools called the Molecular Diversity Manager, which does precisely what you requested. The complete package is composed of three modules, UNITY, Legion, and Selector. UNITY is Tripos' program for database storage, searching, and retrieval providing substructure, 2D, 3D, and 3D flexible searching. It is also capable of storing combinatorial libraries of compounds without explicitly exploding them into their individual members. Additionally, one can search such combinatorial databases in 2D without exploding the library. Tripos's proprietary "Sybyl Line Notation" (SLN) and combinatorial SLN (cSLN) allows us to do this efficiently and with minimal storage requirements. The Legion component provides the scientist with a user-friendly interface for building virtual combinatorial libraries. One can do this in either a product mode, where one simply identifies the variation sites and variation lists on a product core, or in a reactant-based mode where one takes a list of reagents and defines the mappings of substituents to the product core. The program is highly flexible, allowing for mono-, di-, and tri-valent substituents, as well as variations within variations. In addition to creating a UNITY database of the library, one can explode it into our unique Molecular Spreadsheet for further analysis using SYBYL, or visualize the structures in 2D or 3D. Selector provides tools for identifying moleclular diversity using a number of Tripos provided metrics such as 2D and 3D fingerprints, cLOGP and cMR, HDi 2D descriptors, Tripos's proprietary 3D CoMFA field descriptors, plus the open architechture to add any metric of your own. The software supports a variety of clustering techniques such as hierarchical, Jarvis-Patrick, and reciprocal nearest neighbors. Selector also provides tools for quickly selecting the set of N most diverse compounds from a library or the N compounds most similar to some reference structure. There is also a database comparision function to compare how similar two databases are to each other or to assess the internal diversity (redundancy) within a database. Scott A. DePriest, Ph.D. e-mail: scottd@tripos.com ------------------------------------------------------------------------------- Wir arbeiten z.Z. an Verfahren, sowohl die Diversitaet einer chem. Bibliothek, als auch die Aehnlichkeit verschiedener Bibliotheken abzuschaetzen. Die einzelnen Verbindungen der Bibliotheken werden durch einen Deskriptor beschrieben, der auf der Verteilung von Eigenschaften (z.B. ESP) auf der Molekueloberflaeche beruht. Welche Eigenschaft verwendet wird, kann sehr leicht an das anstehende Problem angepasst werden (z.B. Lipophilie- Potential). Im Rahmen der "2nd European Conference on High Throughput Screening and on Exploiting Molecular Diversity", die vom 17.5. - 20.5.95 in Budapest stattfand, habe diese Arbeiten vorgestellt. Der Titel des Vortrags lautete: "Assessing Combinatorial Libraries by Spatial Autocorrelation Functions and Neural Networks". Wenn Sie wollen, kann ich Ihnen gerne ein Exemplar der Folien zuschicken, die ich dort verwendet habe. Dr. Markus Wagener Email: Markus.Wagener@EROS.CCC.Uni-Erlangen.DE +-----------------------------------------------------------------------------+ --------------- Herbert Koeppen, Boehringer Ingelheim KG, Medicinal Chemistry Dept. ----- --------------- D-55216 Ingelheim, Germany, e-mail 100317.2656@compuserve.com ------- From owner-chemistry@ccl.net Thu Jul 20 15:57:01 1995 Received: from remcure.bmb.wright.edu for cletner@remcure.bmb.wright.edu by www.ccl.net (8.6.10/930601.1506) id PAA10049; Thu, 20 Jul 1995 15:53:50 -0400 Received: by remcure.bmb.wright.edu (931110.SGI/921111.SGI.AUTO) for CHEMISTRY@ccl.net id AA09925; Thu, 20 Jul 95 18:47:39 -0400 Date: Thu, 20 Jul 1995 18:31:47 -0400 (EDT) From: Charles Letner Subject: Benchmarks To: Computational Chemistry List Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello everyone, I would like to start adding some basic benchmarking to some code I have (both C/C++ and fortran). But I have a couple of question. First, what are your opinions on various benchmarks. For example, cpu time could be one benchmark. However I see this as problematic. I'm working on moving code to parallel machines. CPU time doesn't appear to me to take into account that the code could potentially take up more cpu time due to overhead involved in running multipule cpus while executing much faster in terms of "wall clock" time, ie/ user time. Mflops seems like an alternative that would overcome this but may be harder to implement. This brings me to my second question. How are you implementing these methods into your code? I'd be interested in function calls, libraries, etc... that could be used at runtime. I would like to have methods that are portable across different plateforms as the ultimate idea is to compare benchmarks of actual runs on multipule plateforms. I would also be interested in any references on this topic. I sincerely appretiate any time you take in responding. I will summarize any responses to the net towards the end of next week. Regards, Chuck Charles Letner Wright State University Department of Biochemistry Dayton, OH 45435 e-mail: cletner@remcure.bmb.wright.edu From owner-chemistry@ccl.net Thu Jul 20 16:26:14 1995 Received: from servidor.dgsca.unam.mx for ioan@servidor.unam.mx by www.ccl.net (8.6.10/930601.1506) id QAA11109; Thu, 20 Jul 1995 16:22:32 -0400 Received: by servidor.dgsca.unam.mx (5.0/SMI-SVR4) id AA13549; Thu, 20 Jul 1995 14:23:39 +0600 Date: Thu, 20 Jul 1995 14:23:38 -0600 (CST) From: Silaghi Dumitrescu Ioan-IQ X-Sender: ioan@servidor To: chemistry@ccl.net Subject: C70, Z-matrix Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII content-length: 242 Dear Netters, Those interested in the coordinates of C70 can find two Z-matrices in the /pub/chemistry/data/fullerenes folder. Many thanks again to David Danovich and Dave Hull. Ioan Ioan Silaghi-Dumitrescu e-mail ioan@servidor.unam.mx From owner-chemistry@ccl.net Thu Jul 20 16:41:15 1995 Received: from gibbs.oit.unc.edu for laiter@gibbs.oit.unc.edu by www.ccl.net (8.6.10/930601.1506) id QAA11699; Thu, 20 Jul 1995 16:41:00 -0400 Received: from localhost by gibbs.oit.unc.edu (8.6.4.3/10.1) id QAA10778; Thu, 20 Jul 1995 16:41:00 -0400 Date: Thu, 20 Jul 1995 16:40:59 -0400 (EDT) From: Sergei Laiter Sender: Sergei Laiter Reply-To: Sergei Laiter Subject: Model of glutamine synthetase (dodecamer) To: CHEMISTRY@ccl.net Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Dear Netters, I'm trying to find coordinates for glutamine synthetase, for the whole dodecamer. In Brookhaven I found only monomers. Any help with locating coordinates of a dodecamer model will be appreciated. Thanks. -Sergei From owner-chemistry@ccl.net Thu Jul 20 20:11:16 1995 Received: from laue.biochem.ubc.ca for prabha@laue.biochem.ubc.ca by www.ccl.net (8.6.10/930601.1506) id UAA15276; Thu, 20 Jul 1995 20:02:35 -0400 Received: by laue.biochem.ubc.ca (920330.SGI/920502.SGI.AUTO) for chemistry@ccl.net id AA09126; Thu, 20 Jul 95 17:01:21 -0700 Date: Thu, 20 Jul 1995 17:01:21 -0700 (PDT) From: Prabha Siddarth To: chemistry@ccl.net Subject: CCL: Email for Prof. Janos Hajdu at Oxford Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am trying to find out the email address for Prof. Janos Hajdu (a protein crystallographer) at the Laboratory of Molecular Biophysics, University of Oxford. I have tried the usual channels but can't seem to find anything. Can anyone help me? Thanks Prabha