From owner-structural-nmr@net.bio.net Sun Oct 02 23:00:00 1994 Path: biosci!CS.Arizona.EDU!uunet!cs.utexas.edu!howland.reston.ans.net!agate!cat.cis.Brown.EDU!news2.near.net!das-news.harvard.edu!husc-news.harvard.edu!husc-news.harvard.edu!news Newsgroups: bionet.structural-nmr Subject: protein homology modelling program Message-ID: <1994Oct2.193157.35076@hulaw1.harvard.edu> From: sali@tamika.harvard.edu (Andrej Sali) Date: 2 Oct 94 19:31:45 EDT Keywords: protein homology modelling, comparative modelling, program Nntp-Posting-Host: tamika.harvard.edu Lines: 74 MODELLER PROTEIN MODELLING BY SATISFACTION OF SPATIAL RESTRAINTS MODELLER 11, October 1, 1994 Copyright(c) 1989-1994 Andrej Sali All Rights Reserved Written by Andrej Sali Birkbeck College, University of London, London, UK Imperial Cancer Research Fund, London, UK Harvard University, Cambridge, USA Andrej Sali, Department of Chemistry, Harvard University, 12 Oxford St, Cambridge, MA 02138, USA. Tel: (617) 495 1775. Fax: (617) 496 3204. E-mail: sali@tammy.harvard.edu. ** DESCRIPTION: MODELLER is most frequently used for homology or comparative modeling of protein three-dimensional structure: the user provides an alignment of a sequence to be modeled with known related structures and MODELLER will automatically calculate a full-atom model. More generally, MODELLER models protein 3D structure by satisfaction of spatial restraints (A. Sali & T.L. Blundell. J.Mol.Biol. 234, 779-815, 1993). In principle, the restraints can be derived from a number of different sources. These include homologous structures (comparative modeling), NMR experiments (NMR refinement), rules of secondary structure packing (combinatorial modeling), cross-linking experiments, fluorescence spectroscopy, image reconstruction in electron microscopy, site-directed mutagenesis, intuition, residue-residue and atom-atom potentials of mean force, etc. The output of MODELLER is a 3D structure of a protein that satisfies these restraints as well as possible. The optimization is carried out by the variable target function procedure employing methods of conjugate gradients and molecular dynamics with simulated annealing. The program includes a 100-page manual. MODELLER is written in Fortran and is meant to run on a UNIX system. ** DISTRIBUTION: MODELLER is available free of charge to non-profit institutions. First, please use the anonymous ftp account on tammy.harvard.edu (IP 128.103.96.19) to copy the files from the pub/modeller directory to your computer. Print and sign the license form (academic-license.ps) and mail or fax it to Andrej Sali. You will then receive the encryption key (MODELLER_KEY) with which you will be able to unpack the encrypted distribution file (modeller11-exec.tar.Z.cr). See file INSTALLATION for installation instructions. MODELER is also available as part of QUANTA, a large program with many other functionalities including interactive graphics, CHARMm, and X-PLOR. If you are interested in this commercial version please contact Ms. Jo Ellen Collins at Molecular Simulations Inc, 16 New England Executive Park, Burlington, MA 01803-5297, tel: (617) 229 9800, fax: (617) 229 9899, email: jcollins@msi.com. ** CONTENTS: src\ sources or executables for MODELLER and associated programs modlib\ libraries and data files for the programs scripts\ script files used to compile and use MODELLER doc\ MODELLER documentation Makefile Makefile for compiling/installing MODELLER modules; used by the Install script modeller11.README this file INSTALLATION how to install MODELLER Install compilation and installation script tests\ tests and examples From owner-structural-nmr@net.bio.net Mon Oct 03 23:00:00 1994 Path: biosci!bcm!cs.utexas.edu!howland.reston.ans.net!europa.eng.gtefsd.com!newsxfer.itd.umich.edu!nntp.cs.ubc.ca!unixg.ubc.ca!quartz.ucs.ualberta.ca!tribune.usask.ca!duke.usask.ca!prabhuv From: prabhuv@duke.usask.ca (Vikram Prabhu) Newsgroups: bionet.structural-nmr Subject: aminoacid spectra Date: 4 Oct 1994 16:52:58 GMT Organization: University of Saskatchewan Lines: 10 Message-ID: <36s19a$9ic@tribune.usask.ca> NNTP-Posting-Host: duke.usask.ca X-Newsreader: TIN [version 1.2 PL2] Where could I find the 15N NMR spectra of some aminoacids? I am especially interested in the following: methionine, threonine, valine, isoleucine, lysine, leucine. Thanks in advance for any info. Vik Prabhu Dept of Biology Univ of Saskatchewan Canada Tel: (306)966-4431 Fax: (306)966-4461 From owner-structural-nmr@net.bio.net Wed Oct 05 23:00:00 1994 Path: biosci!CC.CSIC.ES!IMTJS26 From: IMTJS26@CC.CSIC.ES (Jorge Santoro) Newsgroups: bionet.structural-nmr Subject: Postdoctoral Date: 6 Oct 1994 06:13:35 -0700 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 11 Sender: daemon@net.bio.net Distribution: world Message-ID: <184*IMTJS26@cc.csic.es> NNTP-Posting-Host: net.bio.net PLEASE POST There is an open opportunity to citizens of the European Community for a post-Doc Scholarship (2 years) at the lab of Prof. Manuel Rico, Instituto de Estructura de la Materia (CSIC), Serrano 119, 28006 Madrid, Spain, to do research in protein folding and protein structure by high-field (600 MHz) NMR Please, contact Prof. Rico by FAX (+34-1-564 24 31). From owner-structural-nmr@net.bio.net Wed Oct 05 23:00:00 1994 Path: biosci!CC.CSIC.ES!IMTJS26 From: IMTJS26@CC.CSIC.ES (Jorge Santoro) Newsgroups: bionet.structural-nmr Subject: Postdoctoral Date: 6 Oct 1994 06:29:46 -0700 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 11 Sender: daemon@net.bio.net Distribution: world Message-ID: <187*IMTJS26@cc.csic.es> NNTP-Posting-Host: net.bio.net PLEASE POST There is an open opportunity to citizens of the European Community for a post-Doc Scholarship (2 years) at the lab of Prof. Manuel Rico, Instituto de Estructura de la Materia (CSIC), Serrano 119, 28006 Madrid, Spain, to do research in protein folding and protein structure by high-field (600 MHz) NMR Please, contact Prof. Rico by FAX (+34-1-564 24 31). From owner-structural-nmr@net.bio.net Fri Oct 07 23:00:00 1994 Newsgroups: bionet.structural-nmr Path: biosci!agate!howland.reston.ans.net!pipex!uunet!newsflash.concordia.ca!canopus.cc.umanitoba.ca!tribune.usask.ca!sue!meena.cc.uregina.ca!mariaseg From: mariaseg@meena.cc.uregina.ca Subject: Organic Chemistry Sender: news@sue.cc.uregina.ca Message-ID: <8OCT94.12511098@meena.cc.uregina.ca> Date: Sat, 8 Oct 1994 18:51:10 GMT Organization: University of Regina, Regina, Sask., Canada Lines: 2 If you canhelp me some Organic chem(second year undergrad), please let me know. Thanks. My Internet address is: MARIASEG@MEENA.CC.UREGINA.CA From owner-structural-nmr@net.bio.net Sun Oct 09 23:00:00 1994 Path: biosci!MED.UNC.EDU!sheng From: sheng@MED.UNC.EDU (Sheng Zhong) Newsgroups: bionet.structural-nmr Subject: NmrPipe to Felix & ift-Linear-Prediction Date: 10 Oct 1994 15:20:05 -0700 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 29 Sender: daemon@net.bio.net Distribution: world Message-ID: <9410102220.AA17900@hasty.med.unc.edu> NNTP-Posting-Host: net.bio.net Hi, I have two questions: 1). Does any one knows who has the program to convert NmrPipe (written by Frank Delagio in NIH) matrix format to felix format? I heard someone has it but don't know who. 2). Have any one used felix to do reversed ft (ift) and linear prediction of the first or second dimension to a 3d spectrum ? One of step needed is that after ift we should get rid of zero filling (that is easy) as well as window founction we used (this is difficult). I have tried to store reversed window founction in the buffer and to multiply it to the fid that has been reversly transformed. It is not work. It will restore the fid if I multiply the fid-with-window to the buffer-with-reversed window. However, after I ft the fid-with-window and ift it I cannot restore the fid any more. I should be pleased if any one show me the way to do this using felix. Thank you in advance. Dr. Sheng Zhong Dept. of Biochem. & Biophys. UNC at Chapel Hill sheng@med.unc.edu . From owner-structural-nmr@net.bio.net Sun Oct 16 23:00:00 1994 Path: biosci!agate!howland.reston.ans.net!swiss.ans.net!solaris.cc.vt.edu!usenet From: ljackson@vt.edu (Larry Jackson) Newsgroups: bionet.structural-nmr Subject: Help with PerSci Drives Date: 17 Oct 1994 15:55:34 GMT Organization: Va Tech - Chemistry Lines: 5 Message-ID: <37u6pn$b1u@solaris.cc.vt.edu> NNTP-Posting-Host: 128.173.180.86 X-Newsreader: WinVN 0.92.5 We need help keeping an old JEOL FX-200 NMR on line. We are down to our last PerSci eight inch floppy drive. We have serval non-working drives and would like information on replaceing or repairing the drives. Please respond to ljackson@vt.edu or call Larry at 703-231-8257. From owner-structural-nmr@net.bio.net Sun Oct 16 23:00:00 1994 Path: biosci!agate!library.ucla.edu!europa.eng.gtefsd.com!howland.reston.ans.net!pipex!uknet!daresbury!not-for-mail From: Newsgroups: bionet.structural-nmr Subject: EURESCO Conference Date: 17 Oct 1994 09:29:36 +0100 Lines: 66 Sender: lpddist@mserv1.dl.ac.uk Distribution: bionet Message-ID: <37tclg$nu6@mserv1.dl.ac.uk> Original-To: str-nmr@dl.ac.uk Hi you all!!! I am helping in organizing this beautiful, fantastic conference! You are all invited to apply! Financial help is available for students and people from eastern countries. SECOND EUROPEAN RESEARCH CONFERENCE ON CHEMISTRY OF METALS IN BIOLOGICAL SYSTEMS 22-28 April, 1995 San Miniato, Pisa, Italy Chairman: I. Bertini (Florence, Italy) Vice-Chairman: R.N.F. Thorneley (Sussex, UK) Speakers will include : S. Aime (Torino) B.G. Malmstrom (Goteborg) K. Bernauer (Neuchatel) B. Meunier (Toulouse) M. Bierrum (Copenhagen) I. Morishima (Kyoto) M. Coletta (Roma) J.J.G. Moura (Lisbon) A.M. Cook (Konstanz) G. Natile (Bari) V. de Lorenzo (Madrid) I. Pecht (Rehovot) P.L. Dutton (Philadelphia) J. Reedijk (Leiden) S. Forsen (Lund) E. Rizzarelli (Catania) M. Gielen (Brussels) A.W. Rutherford (Saclay) H.B. Gray (Pasadena) M. Teixeira (Oeiras) N. Hadjiliadis (Ioannina) A.J. Thomson (Norwich) D.B. Janssen (Groningen) A.K. Trautwein (Lubeck) M. Leng (Orleans) A. Xavier (Oeiras) B.G. Malmstrom (Goteborg) A. Zehnder (Zurich) D. Mansuy (Paris) Aim of the Conference: The conference is organised with the goal of discussing the new developments in Bioinorganic Chemistry, from the points of view of structures, mechanisms, molecular biology, genetics and physiology. The possibility for many researchers with different backgrounds to meet and discuss on the general subject of the chemistry of metal-containing compounds of biological relevance will reinforce European scientific interactions, and will lower the scientific barriers among European scientists. The number of participants is limited to 100 people in order to have the maximum scientific exchange among them. All participants will be active, as they will have the possibility to present poster communications and will be asked to promote and participate at the discussions. For information and application form, contact the Executive Director of the Programme: Dr. Josip Hendekovic, European Science Foundation, 1 quai Lezay-Marnasia, 67080 Strasbourg Cedex, France. Tel: (33)88 76 71 35, Fax: (33)88 36 69 87 or the Programme Chairman: Prof. Ivano Bertini, Department of Chemistry, University of Florence, Via G. Capponi 7, 50121 Firenze, Italy. Tel: (39)552757600; Fax (39)2757555 E-mail: bertini@ifichim.bitnet or the Local Organizing Committee (me!!!) From owner-structural-nmr@net.bio.net Sun Oct 16 23:00:00 1994 Path: biosci!agate!howland.reston.ans.net!pipex!uunet!EU.net!sunic!umdac!news From: peterl@umdix.umdc.umu.se (Peter Lundberg) Newsgroups: bionet.structural-nmr Subject: Educational NMR software? Date: 17 Oct 1994 11:49:08 GMT Organization: Phys Chem, University of Umea, Sweden Lines: 58 Sender: -Not-Authenticated-[2976] Message-ID: <37tobk$6ls@kitten.umdc.umu.se> NNTP-Posting-Host: plgmac.chem.umu.se X-Posted-From: InterNews 1.0.1@plgmac.chem.umu.se Xdisclaimer: No attempt was made to authenticate the sender's name. Dear NMR users, I am planning a couple of NMR courses here for 3rd and 4th year (university) students, and would like to hear if you have any suggestions about suitable NMR software. I thought I would have some labs, or demos, demonstrating various concepts of NMR (such as spectral simulation, pulse program simulation, spin operators,etc). Unfortunately, the computer-lab here for students has only PCs, which will (mainly) restrict me to software for windows or msdos. So what is available, and what experiences do you have in teaching NMR using computer simulation? Any suggestions, suitable problems, excercises, methods, or ideas would be greatly appreciated. *NB, I'm in principle also interested in similar software for Mac.* This is what I have: * 'Raccoon' - for simulation of spectra of up to a few spins. This is for msdos. I have no documentation (although it is pretty easy to use), but someone said it was obtained from project Seraphim. However, I have not seen it mentioned there (on their gopher) when I looked for an updated version, for *windows*. Does anyone have any further information about this program? * 'NMR Spin System Simulation' - for a graphical simulation of pulse-sequences (two spins - homo or hetero) with graphical views of populations and the density matrix. A nice graphical implementation for windows. The name is abbreviated 'sss'. * 'Product Operator Simulation for Two Spins' - a text based program (msdos - or windows?) which generates a graphical view of the spin operators at the end of each step during a pulse program. The name is abbreviated 'PROST'. Works with SoftPC on the Mac. Well, that's the NMR pc-software I know of - there must certainly be more? Anything else around that could be suitable? We have WinSim from Bruker (for up to 6 spins I believe), but that is restricted to one user presently, because we need a 'dongle' for each machine. Otherwise it would perhaps be good to use this program for teaching. Would the program GAMMA be of use? I have only seen it mentioned somewhere. I have the 'Product Operator' Mathematica notebook by John Shriver for Mac. Perhaps this is available for, or portable to, PC-windoze. But then we would need a Mathematica licence for the student labs. I suppose that Mathematica would be very useful in demonstrating windowing functions, the 'sound of FID', etc? Anyone using it? 73, Peter O==O ================================== O==O O==O Peter Lundberg O==O O==O Email: peterl@umdix.umdc.umu.se O==O O==O ============761.91141============= O==O From owner-structural-nmr@net.bio.net Mon Oct 17 23:00:00 1994 Path: biosci!OTTER.BIOCHEM.UBC.CA!mcintosh From: mcintosh@OTTER.BIOCHEM.UBC.CA (Lawrence McIntosh) Newsgroups: bionet.structural-nmr Subject: (none) Date: 17 Oct 1994 20:59:45 -0700 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 22 Sender: daemon@net.bio.net Distribution: world Message-ID: NNTP-Posting-Host: net.bio.net Hello. On the saga of finding molecular models, Maruzen Company seems to have quit the biotech business. I am not sure if that includes the models, but finding the right people to ask is not so easy. Another company that friends have suggested is: Labquip Ashridgewood Place Wokingham, Reading RG11 5RA England for Nicholson Molecular Models. Does anyone have a phone/fax number for this company? With great thanks, Lawrence McIntosh UBC From owner-structural-nmr@net.bio.net Tue Oct 18 23:00:00 1994 Path: biosci!bcm!cs.utexas.edu!howland.reston.ans.net!europa.eng.gtefsd.com!library.ucla.edu!news.mic.ucla.edu!unixg.ubc.ca!quartz.ucs.ualberta.ca!gpu!hgallant From: hgallant@gpu.srv.ualberta.ca (Heather Gallant) Newsgroups: bionet.structural-nmr Subject: question:degraded sample Date: 19 Oct 1994 01:35:32 GMT Organization: University of Alberta Lines: 16 Message-ID: <381t54$9ei@quartz.ucs.ualberta.ca> NNTP-Posting-Host: gpu.srv.ualberta.ca X-Newsreader: TIN [version 1.2 PL2] this is a bizarre research-type question, and any help is appreciated! I ran two samples of a drug (rpapmycinn and d29-demethoxy rapamycin) last weekend on a mid-powerful nmr for 13C (75 mHz), and both samples seem to have degraded during the nmr scans, resulting in coloured products, when the original solutions were clear. This compound is hydrophobic, mw=914.2 and prone to hydrolysis when in aqueous solution. I am under the impression that this is not a common occurrence, and there is nothing in the literature about rapamycin degrading during nmr scans. Needless to say the two tracings were not very informative. thanks in advance for any assistance and comments! hgallant From owner-structural-nmr@net.bio.net Wed Oct 19 23:00:00 1994 Path: biosci!daresbury!not-for-mail From: terez@tome.cbs.univ-montp1.fr (Therese Malliavin) Newsgroups: bionet.structural-nmr Subject: ENC meeting Date: 20 Oct 1994 17:20:49 +0100 Lines: 23 Sender: lpddist@mserv1.dl.ac.uk Distribution: bionet Message-ID: <3865d1$3nh@mserv1.dl.ac.uk> Original-To: str-nmr@dl.ac.uk Hello Netters, I would like to go to the ENC meeting, which will take place in Boston in the next March, and I would appreciate to receive information about the registration procedure. Thank you in advance. ********************************************************************* _/_/_/ _/_/_/ _/_/_/ Therese E. Malliavin _/ _/ _/ _/ Centre de Biochimie Structurale _/ _/_/_/ _/_/_/ Faculte de Pharmacie _/ _/ _/ _/ 15, av. Ch. Flahault _/_/_/ _/_/_/ _/_/_/ F-34060 Montpellier terez@cbs.univ-montp1.fr Tel: (33) 67 04 38 42 Fax: (33) 67 52 96 23 ********************************************************************** From owner-structural-nmr@net.bio.net Sun Oct 23 22:00:00 1994 Path: biosci!PICASSO.UCSF.EDU!jzhang From: jzhang@PICASSO.UCSF.EDU Newsgroups: bionet.structural-nmr Subject: subscribe Date: 24 Oct 1994 14:11:59 -0700 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 2 Sender: daemon@net.bio.net Distribution: world Message-ID: <199410242025.NAA11689@mondrian.ucsf.edu> NNTP-Posting-Host: net.bio.net SUBSCRIBE From owner-structural-nmr@net.bio.net Mon Oct 24 22:00:00 1994 Path: biosci!bcm!cs.utexas.edu!usc!news.cerf.net!ccnet.com!ccnet.com!not-for-mail From: jbrookes@ccnet.com (John Brookes) Newsgroups: bionet.structural-nmr Subject: ANNOUNCE: USED ANALYTICAL LAB EQUIPMENT FOR SALE Date: 24 Oct 1994 19:58:59 -0700 Organization: CCnet Communications (510-988-7140 guest) Lines: 60 Message-ID: <38hs9j$cpe@ccnet.ccnet.com> NNTP-Posting-Host: ccnet X-Newsreader: TIN [version 1.2 PL2] EMERYVILLE ANALYTICAL EQUIPMENT CO. voice 510-428-0700 fax 510-428-2764 e-mail: jbrookes@ccnet.com, jbrook@netcom.com *************List of Available Used Equipment************* ---------------------------------------------------------- Equipment Description Make Model Absorbance/Fluorescence Monitor HPLC ISCO Airfuge Beckman Analytical Balance(0.1mg readability) Sartorius 2814 Atomic absorption PE 290-B Centrifuge Rotor IEC 927 Centrifuge, refrig. floor model IEC CRU5000 Coldroom Kit for Beckman Airfuge Data Module and Integrators(sev avail) HP and Waters Diode Array Spectrophotometer HP 8450A Dishwasher Labconco Dissecting Stereomicroscope>100x B&L Dry Bath-Heating Blocks Thermolyne DV5945F 21 ELISA (Microplate Reader) Molecular Devices Vmax Evapomix (sample concentrator) Buchler Fax machine AT&T 3500-D FPLC System Phamacia Fraction Collector Gilson + others FC-ADK Freeze Dryer Labconco GC's(several w/diff. config avail) PE, HP Gas Chromatograph-Mass Spectrometer HP 5995C Glucose Analyzer YSI A23 HP Workstation, 9000 model 330 HP 9000/330 HPLC Detector: diff refractometer Waters R401 HPLC Pumps diff diff HPLC Systems Waters Diff Config " " Beckman " " ABI " " ISCO " " PE Incubator 30 IR Spectrophotometer PE 1420 Microfuge (diff models avail) Fisher, Beckman Microtome knife sharpener A.O. Oven Incubator Thelco z pH Meter, digital Beckman 3500 Photodiode Array Detector (HPLC) HP 1040A Recirculator Haake Model F Refrigerated Recirculator Precision Sci Shaker Eberbach Shaking Incubator Labline Solvent Programmer (HPLC) Waters 660 Spectrophotometer UV-VIS Hitachi 320 Spectrophotometer UV-VIS Varian Cary 118 Vacuum Pumps (several avail.) diff (Welch) Water Stills (1l, 12L/HR units) diff EAE will also locate a wide range of lab equipment and do custom configuration. Please call or e-mail John Brookes for details. John Brookes (jbrookes@ccnet.com), tel. 510-428-0700 Emeryville Analytical Equipment Co. From owner-structural-nmr@net.bio.net Mon Oct 24 22:00:00 1994 Newsgroups: bionet.structural-nmr Path: biosci!bcm!cs.utexas.edu!swrinde!howland.reston.ans.net!news.sprintlink.net!EU.net!uknet!comlab.ox.ac.uk!frege.bioch!glaubitz From: glaubitz@bioch.ox.ac.uk (Clemens Glaubitz) Subject: nmr and computing Message-ID: <1994Oct25.164358.529@inca.comlab.ox.ac.uk> Organization: Department of Biochemistry, University of Oxford X-Newsreader: TIN [version 1.2 PL2] Date: Tue, 25 Oct 94 16:43:57 GMT Lines: 29 Hi All , we are interested in buying a unix based workstation for our nmr processing, computer simulations and for molecular modelling.we spend a couple of weeks discussing different opportunities and thinking now about a SILICON GRAPHICS with maybe FELIX and INSIGHT 2.3. We are working on solid state nmr,membrane/proteine stuff, 1D and , 2D. If there is anybody who could give us some hints for buying that things, it would be rather helpful,especially whether to buy a bundle,software+hardware or a single machine. We would also need a few opinions on the processing packages GIFA and nmr pipe, as well as the modelling system quanta. We looking forward hearing from you,` Clemens Glaubitz , Phil Williamson glaubitz@bioch.ox.ac.uk phil@bioch.ox.ac.uk From owner-structural-nmr@net.bio.net Tue Oct 25 22:00:00 1994 Path: biosci!bcm!cs.utexas.edu!howland.reston.ans.net!pipex!lyra.csx.cam.ac.uk!bjd12 From: bjd12@cus.cam.ac.uk (Ben Davis) Newsgroups: bionet.structural-nmr Subject: Re: nmr and computing Date: 26 Oct 1994 08:12:51 GMT Organization: University of Cambridge, England Lines: 69 Message-ID: <38l323$3i3@lyra.csx.cam.ac.uk> References: <1994Oct25.164358.529@inca.comlab.ox.ac.uk> NNTP-Posting-Host: grus.cus.cam.ac.uk X-Newsreader: TIN [version 1.2 PL2] Clemens Glaubitz (glaubitz@bioch.ox.ac.uk) wrote: : Hi All , Hi, : we are interested in buying a unix based workstation for our nmr processing, : computer simulations and for molecular modelling.we spend a couple of : weeks discussing different opportunities and thinking now about a : SILICON GRAPHICS with maybe FELIX and INSIGHT 2.3. : We are working on solid state nmr,membrane/proteine stuff, 1D and , : 2D. : If there is anybody who could give us some hints for buying that things, : it would be rather helpful,especially whether to buy a bundle,software+ : hardware : or a single machine. OK - I'll tell you what we use, see if that helps. We've got SGI Indy's for processing, analysing spectra; they're fine, and reasonalby cheap - about GBP 6k by the time you've got the machine, a bigger monitor (worth it - we've got 17" ones), and some extra disk space (we've got 2Gb externals). Indy's look fine for processing 2D's, simple 3D's, and for looking at structures. We've also got 2 Indy 2's (1 with a 150MHz chip) for processing larger 3Ds, espc. with linear prediction, and they're fine for running structures on overnight (~ 60 structures of a 65residue protein O/N with XPLOR on the 150MHz machine). I think any more computing power than a good indy2 is overkill. Its also worth getting a DAT drive, so people can get their data off the disks, to stop them filling up totally. As for software, we've got Felix and InsightII, and they're both fine - perfectly adequate. I haven't tried the Felix Assign module, so I can't comment on that. We recently got QUANTA (for the interface with XPLOR) and NMR Compass from MSI - I've only tried QUANTA, and it seems more powerful than InsightII, but much less user friendly (the manuals are either diabolical, or we're having a hard time unecessarily). InsightII is better for most times when you just want to look at a strucure. The main advantage InsightII has over Rasmol (which is free ...) is you can overlay structures, and do much more in the way or aligning and analysing (basically missing rasmol). : We would also need a few opinions on the processing packages GIFA and nmr : pipe, : as well as the modelling system quanta. Haven't tried either of these, I'm afraid. : We looking forward hearing from you,` Good luck. : Clemens Glaubitz , Phil Williamson : glaubitz@bioch.ox.ac.uk : phil@bioch.ox.ac.uk Ben ______________________________________________________________________________ Ben Davis, MRC Protein Function and Design, Cambridge, UK ______________________________________________________________________________ "They can make me do it, but they can't make me do it with dignity." From owner-structural-nmr@net.bio.net Wed Oct 26 22:00:00 1994 Path: biosci!agate!howland.reston.ans.net!news.sprintlink.net!redstone.interpath.net!constel.pdial.interpath.net!dsd From: dsd@constel.pdial.interpath.net (David Decker) Newsgroups: bionet.structural-nmr Subject: RE: Closing of Structural Software Company Date: Thu, 27 Oct 1994 12:24:47 Organization: Contract Steel Sales, Inc. Lines: 2 Message-ID: NNTP-Posting-Host: constel.pdial.interpath.net Keywords: Structural X-Newsreader: Trumpet for Windows [Version 1.0 Rev A] Are there any other Steel Fabricators out there using SSC. If so would you be interested in a mutual combining of problem solving. From owner-structural-nmr@net.bio.net Wed Oct 26 22:00:00 1994 Path: biosci!agate!howland.reston.ans.net!EU.net!ub4b!idefix.CS.kuleuven.ac.be!news.fundp.ac.be!cc.fundp.ac.be!mvoue From: mvoue@cc.fundp.ac.be (BIOTECHNOLOG TH. MVOUE CGILLET) Newsgroups: bionet.structural-nmr Subject: 44Ca - nmr Date: 27 Oct 1994 13:01 +0100 Organization: Facultes Univ. N.D. de la Paix - Namur - Belgium Lines: 14 Distribution: world Message-ID: <27OCT199413012270@cc.fundp.ac.be> NNTP-Posting-Host: quick.cc.fundp.ac.be News-Software: VAX/VMS VNEWS 1.41 We are looking for informations on 44Ca nmr. Any reference will greatly help us. From which company is it possible to purchase CaCl2 marked with 44Ca ? Thank -- Michel ============================================================================ Michel VOUE tel : + 32 81 724369 Theoretical Biotechnology Laboratory fax : + 32 81 724420 Department of Biology email : mvoue@cc.fundp.ac.be Fac. Univ. N.-D. de la Paix Rue de Bruxelles, 61 B-5000 Namur (Belgium) ============================================================================