From owner-structural-nmr@net.bio.net Mon Mar 04 22:00:00 1996 Path: biosci!rutgers!uwm.edu!vixen.cso.uiuc.edu!howland.reston.ans.net!nntp.coast.net!news00.sunet.se!sunic!news99.sunet.se!umdac!news From: peterl@umdix.umdc.umu.se (Peter Lundberg) Newsgroups: bionet.structural-nmr Subject: Does the sign matter? Date: 5 Mar 1996 13:05:38 GMT Organization: Phys Chem, University of Umea, Sweden Lines: 20 Sender: -Not-Authenticated-[5799] Message-ID: <4hhe72$2ia@studium.student.umu.se> NNTP-Posting-Host: plgmac.chem.umu.se X-Posted-From: InterNews 1.0.6@plgmac.chem.umu.se Xdisclaimer: No attempt was made to authenticate the sender's name. Dear spectroscopists, Here is a trick question (at least to my ignorant mind). If one observes (or would like to observe) two different isotopes in the same spectral window (using quadrature detection), what is the frequency difference (spectral width) if gyromagnetic ratios have the SAME sign, or OPPOSITE sign? What is the relative phase of the two peaks (say Ag109 and K39)? Are there any examples of the observation of two isotopes in the same spectral window using ordinary spectrometers? 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 Mar 04 22:00:00 1996 Path: biosci!MSPO2.MED.UTMB.EDU!aelbert From: aelbert@MSPO2.MED.UTMB.EDU ("Elbert, Ann") Newsgroups: bionet.structural-nmr Subject: Ad-Structural Biologist Date: 5 Mar 1996 11:14:18 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 23 Sender: daemon@net.bio.net Distribution: world Message-ID: <199603051914.LAA14305@net.bio.net> NNTP-Posting-Host: net.bio.net Please post the following ad: STRUCTURAL BIOLOGISTS The Department of Physiology and Biophysics invites applications for a tenure-track position at the assistant, associate, or full professor level. Candidates with interests in applying techniques such as NMR, X-ray or electron crystallography, as well as, electron diffraction and image reconstruction to elucidate the structure of membrane proteins are especially encouraged to apply. Candidates must have a Ph.D. and/or M.D. degrees. Salaries and start-up funds are highly competitive. The candidate will be also invited to join the newly established Sealy Center for Structural Biology. The Department and the Center offer excellent facilities (X-ray diffraction, computer and NMR equipment) in a stimulating scientific environment and are deeply committed to a high quality research program in STRUCTURAL BIOLOGY OF MEMBRANE PROTEINS. Send complete curriculum vitae, including publications list, brief statement of future research plans, names and addresses of three references, to Dr. Javier Navarro, Chair of Search Committee, Department of Physiology and Biophysics, University of Texas Medical Branch, Galveston, TX 77555. UTMB is an equal opportunity/M/F/D/V Affirmative Action Employer. From owner-structural-nmr@net.bio.net Tue Mar 05 22:00:00 1996 Path: biosci!sfu.ca!dnaugler From: dnaugler@sfu.ca (David Naugler) Newsgroups: bionet.structural-nmr Subject: Re: ROESY-TOCSY 3D Date: 6 Mar 1996 14:30:19 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 28 Sender: daemon@net.bio.net Distribution: world Message-ID: <199603062227.WAA26265@beaufort.sfu.ca> References: <313CFD13.41C6@agresearch.cri.nz> NNTP-Posting-Host: net.bio.net Hi, A parameter set will be specific to a particular spectrometer and sample. It would be more informative to have a little exposition regarding the determination of the optimal parameter set. David Naugler IMBB SFU > > Hi, > > Has anybody run a 3D ROESY-TOCSY experiment? We would like to know the > fine details in setting up such an experiment (a parameter set would be > useful) > > Any help would be appreciated, > > > Wayne Severn > AgResearch > New Zealand > severnw@agresearch.cri.nz > > From owner-structural-nmr@net.bio.net Tue Mar 05 22:00:00 1996 Newsgroups: bionet.structural-nmr,sci.chem,sci.chem.analytical,sci.chem.organomet Path: biosci!agate!howland.reston.ans.net!swrinde!tank.news.pipex.net!pipex!peer-news.britain.eu.net!warwick!niss!bath.ac.uk!pr5sjb From: Stephan Bird Subject: Re: Low Cost Chemical Drawing Software Content-Type: text/plain; charset=us-ascii To: 102303.2120@CompuServe.COM Content-Transfer-Encoding: 7bit Sender: pr5sjb@bath.ac.uk (Verified by Kerberos) Organization: School of Pharmacy, University of Bath, UK Message-ID: References: <4hj54u$kmr$1@mhadf.production.compuserve.com> X-Mailer: Mozilla 1.2N (Windows; I; 16bit) Mime-Version: 1.0 X-Nntp-Posting-Host: bucspc-1w4-16.bath.ac.uk Date: Wed, 6 Mar 1996 10:13:15 GMT Lines: 15 Xref: biosci bionet.structural-nmr:1138 sci.chem:51211 sci.chem.analytical:3071 sci.chem.organomet:1867 Hilton Evans <102303.2120@CompuServe.COM> wrote: >ChemPen+ Shareware Edition > >For more >information see: > >Contact: HFEvans@aol.com > 102303.2120@comuserve.com > >http://users.aol.hfevans/chempen.htm I think that URL should be.... http://users.aol.com/hfevans/chempen.htm Just a thought. Stephan Bird From owner-structural-nmr@net.bio.net Tue Mar 05 22:00:00 1996 Path: biosci!ns1.faseb.org!lamarck.sura.net!newsfeed.internetmci.com!news.bctel.net!news.cyberstore.ca!nntp.cs.ubc.ca!unixg.ubc.ca!port25.annex1.net.ubc.ca!user From: seow@unixg.ubc.ca (Kah Tong, Seow) Newsgroups: bionet.structural-nmr Subject: SwaN-MR 3.04 Date: Tue, 05 Mar 1996 22:19:39 -0700 Organization: West East Centre for Microbial Diversity Lines: 6 Message-ID: NNTP-Posting-Host: port25.annex1.net.ubc.ca X-Newsreader: Value-Added NewsWatcher 2.0b24.0+ Could some please point me to the ftp site for SwaN-MR 3.04. Thank you. -- Kah Tong, Seow West East Centre University of British Columbia From owner-structural-nmr@net.bio.net Tue Mar 05 22:00:00 1996 Path: biosci!GATE.SINICA.EDU.TW!ccchuang From: ccchuang@GATE.SINICA.EDU.TW (Chyh-chong Chuang) Newsgroups: bionet.structural-nmr Subject: FFTRC sub-rountine Date: 6 Mar 1996 01:51:23 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 23 Sender: daemon@net.bio.net Distribution: world Message-ID: NNTP-Posting-Host: net.bio.net Dear netters: When I compiled a fortran code, I met a message 'Unresolved:fftrc_'. After checking the source code, I found there is a funtion call exist: 'call FFTRC(tmfct,nptm,fqfct1,iwk,xxx)'. Does any one know where I can get this subroutine, it is sure that our mechine does not have this routine. Thanks all ccchuang ============================================ Chyh-Chong Chuang Institude of Biological Chemistry, Academia Sinica,Taipei, Taiwan -------------------------------------------- Phone: 886-2-7858981 ext 7091 Fax: 886-2-7883473 E-Mail: ccchuang@gate.sinica.edu.tw ============================================ From owner-structural-nmr@net.bio.net Tue Mar 05 22:00:00 1996 Path: biosci!agate!howland.reston.ans.net!nntp.coast.net!chi-news.cic.net!news.compuserve.com!news.production.compuserve.com!news From: Hilton Evans <102303.2120@CompuServe.COM> Newsgroups: bionet.structural-nmr,sci.chem,sci.chem.analytical,sci.chem.organomet Subject: Low Cost Chemical Drawing Software Date: 6 Mar 1996 04:43:10 GMT Organization: CompuServe, Inc. (1-800-689-0736) Lines: 23 Message-ID: <4hj54u$kmr$1@mhadf.production.compuserve.com> Xref: biosci bionet.structural-nmr:1135 sci.chem:51191 sci.chem.analytical:3066 sci.chem.organomet:1866 ChemPen+ Shareware Edition Illustrate your Chemistry Documentation with ChemPen+ for Windows 3/95. Using its easy menu and mouse driven interface ChemPen+ makes drawing chemical structures quick and easy. Drawings can be pasted into your favorite Windows wordprocessors. ChemPen+ calculates molecular weight, molecular formula and elemental composition. ChemPen includes a C-13 NMR calculator for saturated branched and linear hydrocarbons and a small expandable HOSE coded C-13 database for other types of molecules. You can also build your own database. At $39 ChemPad+ is one of the least expensive chemical structure drawing programs available. ChemPen+ includes full online help and a tutorial. Registrants get lastest version, an updated C-13 NMR database. For more information see: Contact: HFEvans@aol.com 102303.2120@comuserve.com http://users.aol.hfevans/chempen.htm From owner-structural-nmr@net.bio.net Tue Mar 05 22:00:00 1996 Path: biosci!ihnp4.ucsd.edu!munnari.OZ.AU!comp.vuw.ac.nz!usenet From: Wayne Severn Newsgroups: bionet.structural-nmr Subject: ROESY-TOCSY 3D Date: Wed, 06 Mar 1996 14:48:51 +1200 Organization: AgResearch Lines: 13 Message-ID: <313CFD13.41C6@agresearch.cri.nz> NNTP-Posting-Host: angen.warc.cri.nz Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP12) Hi, Has anybody run a 3D ROESY-TOCSY experiment? We would like to know the fine details in setting up such an experiment (a parameter set would be useful) Any help would be appreciated, Wayne Severn AgResearch New Zealand severnw@agresearch.cri.nz From owner-structural-nmr@net.bio.net Tue Mar 05 22:00:00 1996 Path: biosci!GATE.SINICA.EDU.TW!ccchuang From: ccchuang@GATE.SINICA.EDU.TW (Chyh-chong Chuang) Newsgroups: bionet.structural-nmr Subject: experience of compiling Widmer & Wuthrich's SPHINX and LINSHA Date: 6 Mar 1996 02:19:06 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 21 Sender: daemon@net.bio.net Distribution: world Message-ID: NNTP-Posting-Host: net.bio.net Dear netters: I compiled Widmer & Wuthrich's SPHINX and LINSHA in SGI and met some troubles. Does any one has the experience doing this compiling and could give me a hand. Thanks a lot. ccchuang ============================================ Chyh-Chong Chuang Institude of Biological Chemistry, Academia Sinica,Taipei, Taiwan -------------------------------------------- Phone: 886-2-7858981 ext 7091 Fax: 886-2-7883473 E-Mail: ccchuang@gate.sinica.edu.tw ============================================ From owner-structural-nmr@net.bio.net Wed Mar 06 22:00:00 1996 Path: biosci!CS.Arizona.EDU!noao!ennfs.eas.asu.edu!gatech!newsfeed.internetmci.com!tank.news.pipex.net!pipex!dish.news.pipex.net!pipex!news00.sunet.se!sunic!news99.sunet.se!umdac!news From: peterl@umdix.umdc.umu.se (Peter Lundberg) Newsgroups: bionet.structural-nmr Subject: Re: SwaN-MR 3.04 Date: 7 Mar 1996 11:39:56 GMT Organization: Phys Chem, University of Umea, Sweden Lines: 29 Sender: -Not-Authenticated-[5799] Message-ID: <4hmhuc$rpt@studium.student.umu.se> References: NNTP-Posting-Host: plgmac.chem.umu.se X-Posted-From: InterNews 1.0.6@plgmac.chem.umu.se Xdisclaimer: No attempt was made to authenticate the sender's name. In article seow@unixg.ubc.ca (Kah Tong, Seow) writes: > Could some please point me to the ftp site for SwaN-MR 3.04. Thank you. Check out the listing at http://www.chem.umu.se/divisions/fk/EduNMRSoft.html 73, Peter " Requests for the shareware program (send two Mac floppies) to Dr. Giuseppe Balacco, MENARINI s.r.l., Via Sette Santi, 3, I-50131 Firenze, ITALY (fax: 055 56 80 419). The compressed files can also be obtained by ftp from ftp://sfdzuma.usc.es/pub/NMR (IP 193.144.75.69) An alternative ftp site is ftp://ftp.unive.it/pub/mac/NMR (The files need a password to be decompressed. To get the password just contact Dr. Balacco.) Reference: Balacco, G. SwaN-MR: A Complete and Expansible NMR Software for the Macintosh. J. Chem. Inf. Comput. Sci. 1994, 34, 1235-1241 " 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 Wed Mar 06 22:00:00 1996 Path: biosci!daresbury!yama.mcc.ac.uk!peer-news.britain.eu.net!lyra.csx.cam.ac.uk!dh124 From: dh124@cus.cam.ac.uk (D. Hodges) Newsgroups: bionet.structural-nmr Subject: DMX to Felix Date: 7 Mar 1996 08:19:01 GMT Organization: University of Cambridge, England Lines: 17 Message-ID: <4hm65l$k1p@lyra.csx.cam.ac.uk> NNTP-Posting-Host: grus.cus.cam.ac.uk X-Newsreader: TIN [version 1.2 PL2] A few weeks ago someone asked for a program to convert from Bruker DMX to Felix version 2.3. I think somone said it was on the NMRFAM site, however I looked and couldn't find anything that looked right. Could anyone point me in the right direction ? Thanks Debbie -- --------------------------------------------------------------------------- Debbie Hodges dh124@cus.cam.ac.uk Fax 01223 217838 Rheumatology Research Unit, Addenbrookes Hospital, Hills Road, Cambridge, UK. ---------------------------------------------------------------------------- I never could get the hang of Thursdays (A.Dent). From owner-structural-nmr@net.bio.net Fri Mar 08 22:00:00 1996 Path: biosci!daresbury!not-for-mail From: barry@bellatrix.pcl.ox.ac.uk (barry hardy) Newsgroups: bionet.structural-nmr Subject: Second Electronic NMR Poster Session Date: 9 Mar 1996 15:02:01 -0000 Lines: 66 Sender: lpddist@mserv1.dl.ac.uk Distribution: bionet Message-ID: <4hs6h9$c2o@mserv1.dl.ac.uk> Original-To: varian.nordic.users@nmr.varian.ch, str-nmr@dl.ac.uk, varnet@aries.scs.uiuc.edu, ammrl@bloch.cchem.berkeley.edu, omega-net@mango.uoregon.edu FOREWORD: The First Electronic NMR Poster Session (NMR POSTER95) wa held in June '95: http://bellatrix.pcl.ox.ac.uk/nmr/poster.html (The conference was voted a "The Best of the Web 1995" event on the Chemistry on the Internet page at the Imperial College site at: http://www.ch.ic.ac.uk/infobahn/boc.html. We are now planning a second session for June '96 and a mailing list (nmrlist@bellatrix.pcl.ox.ac.uk) has been formed to provide relevant updates and information between now and the event. If you wish to subscribe to this list simply email nmrlist@bellatrix.pcl.ox.ac.uk with the following one line request: subscribe nmrlist@bellatrix.pcl.ox.ac.uk your_email@address your_name The mailing list is open to postings from subscribers so feel free to raise any discussion or issue with regards to this event on the list. The list is hypermailed on the Web so that postings can be browsed at: http://bellatrix.pcl.ox.ac.uk/hypermail/nmr96/index.html ---------------------------------------------------------------------- NMR EPS-2: SECOND ELECTRONIC NMR POSTER SESSION Following up on last year's First Electronic NMR Poster session (see http://bellatrix.pcl.ox.ac.uk/nmr/poster.html or mirror sites listed there) we are holding a second electronic poster session on NMR from June 17 to June 21. Participants can mount an NMR-related poster on the World Wide Web and engage in interactive discussions on the poster material and current NMR technology during the week. To participate you need to send the following pieces of information by June 1 to nmrorg@bellatrix.pcl.ox.ac.uk: 1) The Web site location (URL) where you will serve your poster. 2) Your email address for correspondence. 3) Your abstract stating title, list of authors, institutions, and mailing address. We will format Web pages which will link into the posters and create a listserver and interactive environment for discussions. Registration will be processed through the Web sites which will have a full international distribution between the U.S., Europe and the Pacific Rim. If you do not have the ability to mount a poster on the Web yourself please email nmrorg@bellatrix.pcl.ox.ac.uk. We should be able to aid you in loading a poster. Information on the conference will be posted to the nmrlist mailing list as the event develops. Conference Organizers: Bryan Finn, bryan@freja.fkem2.lth.se Kevin Gardner, gardner@redfield.med.utoronto.ca Barry Hardy, barry@bellatrix.pcl.ox.ac.uk From owner-structural-nmr@net.bio.net Sun Mar 10 22:00:00 1996 Path: biosci!agate!howland.reston.ans.net!tank.news.pipex.net!pipex!warwick!bham!bhamcs!news.ox.ac.uk!news From: "Simon M. Brocklehurst" Newsgroups: bionet.structural-nmr Subject: ANNOUNCE NAOMI Upgrade Date: Mon, 11 Mar 1996 13:36:18 +0000 Organization: University of Oxford Lines: 84 Message-ID: <31442C52.15FB7483@bioch.ox.ac.uk> NNTP-Posting-Host: nmrv.ocms.ox.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 2.0 (X11; I; SunOS 4.1.3_U1 sun4m) NAOMI - Version Upgrade Announcement (Please note, NAOMI is provided at zero charge for academic use) (e-mail contact smb@bioch.ox.ac.uk) _____________________________________________________________________________ The computer program NAOMI Version 2.4 is available as of now from the NAOMI Web site at: http://www.ocms.ox.ac.uk/~smb/Software/N_details/naomi.html or via anonymous ftp ftp://nmrz.ocms.ox.ac.uk/pub/smb/naomi i.e. at nmrz.ocms.ox.ac.uk in directory pub/smb/naomi/ Users of versions older than 2.10 will need new license keys to allow the upgrade to work (please contact the author in this case). _____________________________________________________________________________ New features in upgrade: In main module: New fully automatic interface to RASMOL Wild-card selection of residues Automated identification of interior and exterior residues new "protwrite" command for outputing protein-level calculated properties In the NMR module: New prediction of NOEs from structure command _____________________________________________________________________________ What is NAOMI? NAOMI is an easy-to-use, state-of-the-art computer program which is aimed at both specialist and non-specialist researchers who make use of three-dimensional structures of proteins in their work. It has hundreds of users Worldwide. Some facilities offered by the program for working with structure include: automatic 'key' residue identification automatic hydrophobic core/packing analysis automatic hydrogen bonds main-chain and side-chain identification (including high quality energy calculations) automatic secondary structure (helix, strand and turn) classification using fuzzy logic automatic supersecondary structure classification (beta-hairpin loops) conformational parameters: phi,psi,chi1,chi2,chi3,chi4,chi5 etc solvent accessibility (both absolute and percentage) calculations automatic identification of disulphide bonds, salt bridges, chain-breaks side-chain modelling and manipulation applying symmetry operators automatic structure repair (building in missing atoms) NMR structure refinement module interfaces to graphics programs (MOLSCRIPT (and thus Raster3D), RASMOL, INSIGHT and QUANTA to allow automatic preparation of figures and time-efficient visualization of structures. More details are available on the Web site. NB NAOMI currently works only on Silicon Graphics workstations running IRIX 5.* or IRIX 6.* _____________________________________________________________________________ | | ,_ o Simon M. Brocklehurst, | / //\, Oxford Centre for Molecular Sciences, Department of Biochemistry, | \>> | University of Oxford, Oxford, UK. | \\, E-mail: smb@bioch.ox.ac.uk | WWW: http://www.ocms.ox.ac.uk/~smb/ |____________________________________________________________________________ From owner-structural-nmr@net.bio.net Mon Mar 11 22:00:00 1996 Newsgroups: bionet.structural-nmr Path: biosci!rutgers!uwm.edu!chi-news.cic.net!newsxfer2.itd.umich.edu!tank.news.pipex.net!pipex!peer-news.britain.eu.net!warwick!bsmail!zeus!bijt From: bijt@zeus.bris.ac.uk (John Baker) Subject: Brucker to JEOL pulse seq Message-ID: Sender: usenet@uns.bris.ac.uk (Usenet news owner) Nntp-Posting-Host: zeus.bris.ac.uk Organization: University of Bristol, England X-Newsreader: TIN [version 1.2 PL2] Date: Tue, 12 Mar 1996 15:01:32 GMT Lines: 19 Dear NMR spectroscopist, Does anybody understand both Bruker AM and JEOL alpha pulse programming languages? There are lot of useful sequences in archive (e.g. Wisconsin) but most of them are Bruker, and if not, they are Varian. I need to know how to convert those pulse programmes to JEOL alpha. Help me if you can, I'm feeling down, and I do appreciate you being .... helpful? Won't you please please help me? Thanks in advance. Jiro Takei Univ of Bristol Dept of Biochemistry UK http://www.bch.bris.ac.uk/mrc/NMR.HTML http://www.bch.bris.ac.uk/staff/cd From owner-structural-nmr@net.bio.net Mon Mar 11 22:00:00 1996 Path: biosci!PHOENIX.PRINCETON.EDU!ipelczer From: ipelczer@PHOENIX.PRINCETON.EDU (Istvan Pelczer) Newsgroups: bionet.structural-nmr Subject: subscribe Date: 12 Mar 1996 05:51:37 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 13 Sender: daemon@net.bio.net Distribution: world Message-ID: NNTP-Posting-Host: net.bio.net subscribe wwww,wwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwww Istvan Pelczer, Ph.D. Email: ipelczer@phoenix.princeton.edu Senior NMR Spectroscopist Princeton University Department of Chemistry ph# (609) 258 2342 Frick Laboratory fax# (609) 258 6746 Washington Road Princeton, NJ 08544 From owner-structural-nmr@net.bio.net Mon Mar 11 22:00:00 1996 Path: biosci!MAILBOX.SYR.EDU!ipelczer From: ipelczer@MAILBOX.SYR.EDU (Istvan Pelczer) Newsgroups: bionet.structural-nmr Subject: unsubscribe Date: 12 Mar 1996 05:48:02 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 14 Sender: daemon@net.bio.net Distribution: world Message-ID: NNTP-Posting-Host: net.bio.net unsubscribe (...this is only to change my address...) wwww,wwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwww Istvan Pelczer, Ph.D. ipelczer@phoenix.princeton.edu Senior NMR Spectroscopist (or: ipelczer@syr.edu) Princeton University Department of Chemistry ph# (609) 258 2342 Frick Laboratory fax# (609) 258 6746 Washington Road Princeton, NJ 08544 From owner-structural-nmr@net.bio.net Mon Mar 11 22:00:00 1996 Path: biosci!rutgers!gatech!swrinde!news.uh.edu!mac-11175.sr-building.uh.edu!user From: hong@tracer.chem.uh.edu () Newsgroups: bionet.structural-nmr Subject: felix95-assign Followup-To: bionet.structural-nmr Date: Mon, 11 Mar 1996 20:09:43 -0600 Organization: University of Houston Lines: 14 Message-ID: NNTP-Posting-Host: mac-11175.sr-building.uh.edu Dear spectroscopists and structural biologists: I have a question regarding the felix 95.0 program supplied by biosym. Is there anyone who has used the assign mode supplied here? How well does it work? Is it a worthwhile addition to buy? If anyone out there has used it, I would very much appreciate some help with the assign mode. Thanks Hong email: hong@hobbes.chem.uh.edu tel: 713-743-3301  From owner-structural-nmr@net.bio.net Mon Mar 11 22:00:00 1996 Path: biosci!sfu.ca!dnaugler From: dnaugler@sfu.ca (David Naugler) Newsgroups: bionet.structural-nmr Subject: Re: Brucker to JEOL pulse seq Date: 12 Mar 1996 12:13:37 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 6 Sender: daemon@net.bio.net Distribution: world Message-ID: <199603122010.UAA15524@beaufort.sfu.ca> References: NNTP-Posting-Host: net.bio.net > There are lot of useful sequences in > archive (e.g. Wisconsin) but most of them are Bruker, and if > not, they are Varian. What is the ftp address for this pulse program archive? From owner-structural-nmr@net.bio.net Mon Mar 11 22:00:00 1996 Newsgroups: bionet.structural-nmr Path: biosci!ns1.faseb.org!lamarck.sura.net!newsfeed.internetmci.com!in2.uu.net!nih-csl!postman From: Milton Werner Subject: structural biology postdoc available Content-Type: text/plain; charset=us-ascii Message-ID: <1996Mar12.174154.18109@alw.nih.gov> To: mwerner@speck.niddk.nih.gov Sender: postman@alw.nih.gov (AMDS Postmaster) Nntp-Posting-Host: spain.niddk.nih.gov Content-Transfer-Encoding: 7bit Organization: National Institutes of Health Mime-Version: 1.0 Date: Tue, 12 Mar 1996 17:41:54 GMT X-Mailer: Mozilla 1.1N (X11; I; SunOS 4.1.3 sun4c) X-Url: news: //newssrv.dcrt.nih.gov/bionet.structural-nmr Lines: 34 POST-DOCTORAL OPPORTUNITIES IN STRUCTURAL BIOLOGY THE ROCKEFELLER UNIVERSITY Two postdoctoral positions are available to explore macromolecular inter- actions in the transcriptional regulation of development and in apoptosis. Individuals with a multi-disciplinary background in either molecular biology, biochemistry, protein chemistry or NMR spectroscopy or any combination of these are strongly encouraged to apply. Multi-disciplinary individuals are particularly strong candidates. The positions are within the Center for Protein Science, an interdisciplinary facility with state-of-the-art laboratory and computing facilities for research in structural biology, molecular biology and biochemistry, including 500MHz and 600MHz spectrometers equipped for multi-nuclear, multi-dimensional NMR. Interested parties can refer to Science, v. 271, 778-784 (1996) for information about the laboratory and its achievements. Appointments are for three to four years, fully funded and include subsidized housing across the street from the University on the Upper East Side of Manhattan. Interested parties may apply to: Milton H. Werner, Ph.D. The Rockefeller University c/o Laboratory of Chemical Physics Building 5, Room B2-31 National Institutes of Health 5 Center Drive, MSC 0505 Bethesda, MD 20892-0505 301/496-2815 FAX: 301/496-0825 mwerner@speck.niddk.nih.gov Send C.V., copies of 2-3 recent papers and three letters of recommendation as well as summary of present and future interests. Appointments begin on or about 10/1/96. FAX submissions of application materials is desired. ~ From owner-structural-nmr@net.bio.net Tue Mar 12 22:00:00 1996 Path: biosci!PHOENIX.PRINCETON.EDU!ipelczer From: ipelczer@PHOENIX.PRINCETON.EDU (Istvan Pelczer) Newsgroups: bionet.structural-nmr Subject: Re: Heteronuclear experiment(31P-h3',h4' and h5) on Varian (fwd) Date: 13 Mar 1996 15:44:19 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 44 Sender: daemon@net.bio.net Distribution: world Message-ID: References: NNTP-Posting-Host: net.bio.net I think you are looking for the experiment described in Sklenar et al., FEBS Lett., 208(1986)94-98. I don't have a Varian version of it at the moment, but it is pretty simple to write it in. "DD" phasing can be helpful for easier analysis of such (and similar) spectra. If you'd take a look at one of the coming "The NMR Newsletter" (from Barry Shapiro) we have an example there. All the best, Istvan PS -- Greetings to Neocles! wwww,wwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwww Istvan Pelczer, Ph.D. Email: ipelczer@phoenix.princeton.edu Senior NMR Spectroscopist Princeton University Department of Chemistry ph# (609) 258 2342 Frick Laboratory fax# (609) 258 6746 Washington Road Princeton, NJ 08544 > Date: 13 Mar 1996 15:29:54 GMT > From: Anton B. Guliaev > To: str-nmr@net.bio.net > Subject: Heteronuclear experiment(31P-h3',h4' and h5) on Varian > > Hi everybody !! > I am looking for help. What is going to be the best experiment to run on > Varian Unity Plus Spectrometer to see 31P - h3',h4' and h5 correlation in > DNA? It looks like Varian pulse sequence library doesn't have it. Does anybody > try to write the sequence for Varian ? We tried to run HMQC and HETCOR. But > the results are very poor, compare with what you can find in literature( > beautifull spectra by Corenshtein lab using PAC and DOC sequence on Bruker > instrument ). > Any comments and suggestions will be very appreciable. > Thanks for your help... > Anton B. Guliaev > BGSU, Chemistry Department > aguliae@bgnet.bgsu.edu > aguliae@rosalind.bgsu.edu > aguliae@dad.bgsu.edu From owner-structural-nmr@net.bio.net Tue Mar 12 22:00:00 1996 Path: biosci!rutgers!csn!news-1.csn.net!magnus.acs.ohio-state.edu!infoserver.bgsu.edu!dad.bgsu.edu!aguliae From: aguliae@dad.bgsu.edu (Anton B. Guliaev) Newsgroups: bionet.structural-nmr Subject: Heteronuclear experiment(31P-h3',h4' and h5) on Varian Date: 13 Mar 1996 15:29:54 GMT Organization: Bowling Green State Univ. Lines: 17 Distribution: world Message-ID: <4i6pli$ec9@infoserver.bgsu.edu> NNTP-Posting-Host: ernie.bgsu.edu Keywords: HELP Hi everybody !! I am looking for help. What is going to be the best experiment to run on Varian Unity Plus Spectrometer to see 31P - h3',h4' and h5 correlation in DNA? It looks like Varian pulse sequence library doesn't have it. Does anybody try to write the sequence for Varian ? We tried to run HMQC and HETCOR. But the results are very poor, compare with what you can find in literature( beautifull spectra by Corenshtein lab using PAC and DOC sequence on Bruker instrument ). Any comments and suggestions will be very appreciable. Thanks for your help... Anton B. Guliaev BGSU, Chemistry Department aguliae@bgnet.bgsu.edu aguliae@rosalind.bgsu.edu aguliae@dad.bgsu.edu From owner-structural-nmr@net.bio.net Wed Mar 13 22:00:00 1996 Path: biosci!U.ARIZONA.EDU!shenderm From: shenderm@U.ARIZONA.EDU (Mark D Shenderovich) Newsgroups: bionet.structural-nmr Subject: Re: CCL:coupling constant restrain of D-Amino Acid for structural refine. Date: 14 Mar 1996 09:49:18 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 30 Sender: daemon@net.bio.net Distribution: world Message-ID: References: NNTP-Posting-Host: net.bio.net On Tue, 12 Mar 1996, Chyh-chong Chuang wrote: > > Dear Netters: > > Does any one could point me some references about how to use the > measured 3J-na coupling constant of a D-form amino acid as an additional > restrain in nmr structural refinement. > Any suggest/comment will be great appreciated. > > Thanks all Dear Chuang, If you know how to use these coupling constants for L-amino acids, there is no problem with D-amino acids. The only difference is that for D-AA the angle H-N-Ca-H which is used in Karplus equation, is calculated as |phi+60|, and for L-AA it is |phi-60|, where phi is conventional torsional angle around N-Ca bond. Depending on available software, you may calculate expected phi angles and use them as constrains, or you may use exptl. coupling constants as direct constraints in MD simulations. The latter is preferable. See: Mierke & Kessler, Biopolymers, 1993, 33, 1003; Mierke et al., Biopolymers, 1994, 34, 559. Best regards, Mark Shenderovich. From owner-structural-nmr@net.bio.net Sun Mar 17 22:00:00 1996 Path: biosci!daresbury!bioftp.unibas.ch!infobiogen.fr!jussieu.fr!oleane!tank.news.pipex.net!pipex!iol!imci2!imci3!imci4!newsfeed.internetmci.com!in2.uu.net!news.shout.net!news From: Gary Turner Newsgroups: bionet.structural-nmr Subject: Used Equipment Websites Date: Sun, 17 Mar 1996 22:11:21 -0800 Organization: Spectral Data Services, Inc. Lines: 10 Message-ID: <314CFE89.55AC@sdsnmr.com> NNTP-Posting-Host: sgtdial05.shout.net Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 2.0 (Win16; I) The Larmor Letter, a website for used NMR equipment, now has links to other used scientific/laboratory equipment sites. If you know of a website that should be included, please email me. The Larmor Letter can be found at http://www.sdsnmr.com Gary Spectral Data Services, Inc. ***Contract NMR Data Acquisition*** http://www.sdsnmr.com From owner-structural-nmr@net.bio.net Sun Mar 17 22:00:00 1996 Path: biosci!agate!howland.reston.ans.net!EU.net!news.eunet.fi!newsmaster From: piero pollesello Newsgroups: bionet.structural-nmr Subject: COLORADO 2nd announcement (who has it?) Date: 18 Mar 1996 11:28:55 GMT Organization: POLYbios, Area Science Park, Trieste, Italy Lines: 26 Message-ID: <4ijhdn$2lb@idefix.eunet.fi> NNTP-Posting-Host: protein.orion.fi Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 1.12(Macintosh; I; 68K) X-URL: news:bionet.structural-nmr I did not menage to receive the 2nd announcement of the bio-NMR conference what will be held in Colorado next summer. Please, if someone know a telephone number of the organizing commettee office, tell it to me! I urgently need some basic informations as prices and accomodation in order to plan my budjet and my travel. Thanks ***************************************************** Piero Pollesello, PhD, senior lecturer research scientist at the Nuclear magnetic resonance spectroscopy lab Drug Discovery Unit Structural Design Group Molecular Research Department Research and Development Orion-Farmos Orion Corporation P.O.box 65 FIN-02101 Espoo, Finland Tel.:int-358-0-429-4191 Fax.:int-358-0-429-2924 e-mail: piero.pollesello@rd.orion.orion.mailnet.fi www-URL: http://poly01.tbs.trieste.it/figpp.html ************************************************************** From owner-structural-nmr@net.bio.net Tue Mar 19 22:00:00 1996 Path: biosci!bloom-beacon.mit.edu!newsfeed.internetmci.com!swrinde!howland.reston.ans.net!news.cac.psu.edu!news.math.psu.edu!psuvax1!news.cc.swarthmore.edu!netnews.upenn.edu![130.91.171.101]!chris From: chris@nmr.biophys.upenn.edu (Krzysztof Wroblewski) Newsgroups: bionet.structural-nmr Subject: Re: COLORADO 2nd announcement (who has it?) Date: Wed, 20 Mar 1996 13:08:26 Organization: University of Pennsylvania Lines: 15 Message-ID: References: <4ijhdn$2lb@idefix.eunet.fi> NNTP-Posting-Host: nmprc2.biophys.upenn.edu X-Newsreader: Trumpet for Windows [Version 1.0 Rev A] In article <4ijhdn$2lb@idefix.eunet.fi> piero pollesello writes: >From: piero pollesello >I did not menage to receive the 2nd announcement of the bio-NMR >conference what will be held in Colorado next summer. Please, if someone >know a telephone number of the organizing commettee office, tell it to >me! I urgently need some basic informations as prices and accomodation >in order to plan my budjet and my travel. >Thanks (505)989-4735 From owner-structural-nmr@net.bio.net Wed Mar 20 22:00:00 1996 Path: biosci!BLUE.WEEG.UIOWA.EDU!anlackey From: anlackey@BLUE.WEEG.UIOWA.EDU ("A. Lackey") Newsgroups: bionet.structural-nmr Subject: unsubscrib Date: 21 Mar 1996 11:42:33 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 2 Sender: daemon@net.bio.net Distribution: world Message-ID: NNTP-Posting-Host: net.bio.net unsubscribe From owner-structural-nmr@net.bio.net Wed Mar 20 22:00:00 1996 Path: biosci!ns1.faseb.org!lamarck.sura.net!newsfeed.internetmci.com!howland.reston.ans.net!nntp.coast.net!torn!csn!news-1.csn.net!ub!acsu.buffalo.edu!usenet From: camsubbu@acsu.buffalo.edu Newsgroups: bionet.structural-nmr Subject: (no subject) Date: 21 Mar 1996 14:12:22 GMT Organization: University at Buffalo Lines: 10 Message-ID: <4iro46$isq@azure.acsu.buffalo.edu> NNTP-Posting-Host: crystal1.sdm.buffalo.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit NNTP-Posting-User: camsubbu X-Mailer: Mozilla 1.1N (X11; I; IRIX 5.2 IP20) To: subbu@crystal1.sdm.buffalo.edu X-URL: news:bionet.structural-nmr Testing again -- /=============================================================================\ | Dr. Narayanan Ramasubbu | "You are what you are destined to be; | | Departrment of Oral Biology | Nothing more, nothing less." | | 109 Foster Hall | | | SUNY@Buffalo | "Quote of the day" | | Buffalo NY 14214 | | \=============================================================================/ From owner-structural-nmr@net.bio.net Wed Mar 20 22:00:00 1996 Path: biosci!ns1.faseb.org!lamarck.sura.net!newsfeed.internetmci.com!howland.reston.ans.net!nntp.coast.net!torn!csn!news-1.csn.net!ub!acsu.buffalo.edu!usenet From: camsubbu@acsu.buffalo.edu Newsgroups: bionet.structural-nmr Subject: (no subject) Date: 21 Mar 1996 14:10:36 GMT Organization: University at Buffalo Lines: 11 Message-ID: <4iro0s$isq@azure.acsu.buffalo.edu> NNTP-Posting-Host: crystal1.sdm.buffalo.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit NNTP-Posting-User: camsubbu X-Mailer: Mozilla 1.1N (X11; I; IRIX 5.2 IP20) X-URL: news:bionet.structural-nmr?ALL Just testing -- /=============================================================================\ | Dr. Narayanan Ramasubbu | "You are what you are destined to be; | | Departrment of Oral Biology | Nothing more, nothing less." | | 109 Foster Hall | | | SUNY@Buffalo | "Quote of the day" | | Buffalo NY 14214 | | \=============================================================================/ From owner-structural-nmr@net.bio.net Wed Mar 20 22:00:00 1996 Path: biosci!ALULA.BIOCHEM.UALBERTA.CA!cam From: cam@ALULA.BIOCHEM.UALBERTA.CA (Campbell McInniss) Newsgroups: bionet.structural-nmr Subject: subscribe Date: 21 Mar 1996 07:53:45 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 4 Sender: daemon@net.bio.net Distribution: world Message-ID: <9603211549.AA20512@alula.biochem.ualberta.ca> NNTP-Posting-Host: net.bio.net subscribe From owner-structural-nmr@net.bio.net Thu Mar 21 22:00:00 1996 Path: biosci!rutgers!uwm.edu!caen!news.umass.edu!nic.umass.edu!usenet From: Ning Zheng Newsgroups: bionet.structural-nmr Subject: 600 or 500 Date: Fri, 22 Mar 1996 13:22:44 -0500 Organization: University of Massachusetts, Amherst Lines: 10 Message-ID: <3152EFF4.41C6@el.chem.umass.edu> NNTP-Posting-Host: el.chem.umass.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 2.0 (X11; I; IRIX 5.3 IP22) Protein NMR experts: We are planning to buy a new NMR mainly for our protein studies. Our question is this: What is your opinion of the necessity for a 600 now that most of our experiments are multinuclear and we ususally do protein NMR by triple resonance multidimensional experiments? As you know, especially, the site cost to fit a 600 in will be significantly larger. Thanks! Ning Zheng From owner-structural-nmr@net.bio.net Thu Mar 21 22:00:00 1996 Path: biosci!internet!biosci!not-for-mail From: biohelp (BIOSCI Administrator) Newsgroups: bionet.structural-nmr Subject: IMPORTANT - BIOSCI Fundraising Update! Date: 22 Mar 1996 02:00:26 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 149 Sender: daemon@net.bio.net Distribution: world Message-ID: <199603221000.CAA19163@net.bio.net> NNTP-Posting-Host: net.bio.net I'm interrupting the usual monthly posting of the BIOSCI miniFAQ to bring you up to date on BIOSCI fundraising progress, a topic of concern to your future use of this resource. Thank you in advance for taking the time to read this message carefully. Last year we announced that BIOSCI was going to adopt the U.S. Public Broadcasting System model to fund its operations after our DOE/NSF grant runs out later this year. Unlike PBS, we are not soliciting contributions from users; we are only selling ads on our Web pages solely to cover our operating costs. Our goal is to seek sponsorships until we build up an operating reserve of about $100,000 and then cease further promotions until we need to build the reserve back up. (The accountants among our readership will be familiar with the problem of deferred revenue which we can not safely utilize until ads have been displayed for a period of time.) We have three sponsors to date with a couple more pending. The process is time-consuming, however, and we need your help as explained further below. Our operating costs consist of our network connection, phone lines, hardware maintenance (we hope to have new and faster hardware soon!), plus 0.7 FTE of salaries covering UNIX systems admin, technical support, quality assurance, i.e., testing, of our system, and administrative costs (such as the time it takes to actually find/write/call potential sponsors and raise money!). Although the BIOSCI staff does get compensated for a portion of the work that they do, this project has always received a lot of free after-hours and "vacation" time labor, so we hope that no one will begrudge the time that we do charge to the project to serve you. All of the three part-time staff members, Dave Mack, Julie Lawrence, and myself, have full time day jobs and families in addition to working hard to keep this service running for all of you. Julie and Dave Mack are subcontractors for BIOSCI; my time that is charged to the project defrays a portion of my regular salary instead of adding to my income. Besides having to relocate the project, we were very busy this last year building new infrastructure such as our WWW hypermail interface to the system. This was released last December along with scores of WAIS indices for the newsgroups. Virtually everything is complete, although we do continue to find and fix bugs (many through your helpful feedback!). We are still having some problems with our WAIS indexing. The archives continue to grow rapidly. We are running over 100 indexes now versus three previously and any systems crashes cause greater havoc with the indexing than before! We are still working to fix this as fast as our resources permit and appreciate your patience, but we have been able to automate a lot of the infrastructure to reduce labor as compared to past requirements. We have also implemented new software to make moderation of BIOSCI/bionet newsgroups much easier and combat the growing problem of Internet junk mail and USENET "spamming." About 20% of our groups are now moderated, many of them by the BIOSCI staff! This, for example, made a major difference last year in the quality of content in our EMPLOYMENT/bionet.jobs.offered newsgroup which many commercial concerns and recruiting firms are using **without charge** to recruit candidates for positions in the biological sciences. We are also now in a position to have sponsors for individual newsgroups as you will have noticed if you have visited http://www.bio.net/ and clicked on "Access the BIOSCI/bionet newsgroups" recently. So, how can you help?? ---------------------- As noted above it can take a lot of time to contact potential sponsors if I have to do it all myself. Our request is quite simple. You can do two important things which will take very little time for you individually. First, please use our WWW system at http://www.bio.net/ to access the archives. You can now post or reply to messages via your Web browser. Your usage helps attract sponsors. If you contact any of our sponsors, please be sure to thank them for supporting BIOSCI. It is critical for them to get this feedback if they are to continue their sponsorship for the long term. Second, if you work for a company or organization that provides products or services of interest to the biology community, please pass this message on to your marketing or marketing communications department or other appropriate group. Please ask them to help support BIOSCI by sponsoring our Web site and explain the uses and benefits of the system to the biology community. If they are interested, they can then contact us for further information at our tech support address, biosci-help@net.bio.net. Our hope is to quickly raise several large corporate/institutional sponsors on our heavily-used WWW locations (some stats appended below), and then end this sponsorship campaign so that our resources can continue to be used for service provision, not fundraising. Many of our specialty newsgroup WWW archives are still used by small communities of scientists (and they haven't been heavily promoted yet). While these may be valuable niche markets to some advertisers, it will generate more labor and overhead having to find these sponsors, fairly price the locations, and deal with lots of smaller sponsorships than fewer mid-to large sponsors. We are striving to keep our operation as lean and efficient as possible since we are not trying to make careers out of running BIOSCI. We are trying if at all possible to avoid the administrative overhead entailed with processing lots of small payments to reach our fundraising goals. I'd like to thank all of you for your help in advance. In helping us, you are also helping yourselves, not only in keeping this resource available for all of the both large and small research communities that we serve, but also by alleviating the need for us to go back and compete with researchers for tight grant dollars! We promised NSF when we were awarded the BIOSCI grant that we would carry out this mission to make the service self-supporting. With your help, we will succeed in continuing BIOSCI's work into its second decade. Thank you very much! Sincerely, Dave Kristofferson BIOSCI/bionet Manager biosci-help@net.bio.net A list of our prime WWW sponsorship locations follow. Statistics are for the four week period from 22 Jan. - 18 Feb. 1996 and usage continues to grow. ---------------------------------------------------------------------- The overall BIOSCI WWW pages are currently visited by users from close to 5000 unique computer hosts per week. Web servers only log the Internet computer/host name and frequently more than one individual can connect to us from a particular host. Main home page, http://www.bio.net, visited recently by about 2100 unique hosts per week Main Newsgroups archives page, http://www.bio.net/archives.html, visited recently by about 1200 Unique hosts per week BIO-JOURNALS archive page, http://www.bio.net/BIO-JOURNALS.html, visited recently by about 1000 unique hosts per week. EMPLOYMENT archive pages: http://www.bio.net:80/hypermail/EMPLOYMENT/ and monthly header pages, visited recently by about 600 unique hosts per week. Address database search page, http://www.bio.net/addrsearch.html, visited recently by about 450 unique hosts per week. Methods newsgroup archive pages, http://www.bio.net:80/hypermail/METHDS- REAGNTS/ and monthly header pages, visited recently by about 350 unique hosts per week. ---------------------------------------------------------------------- From owner-structural-nmr@net.bio.net Thu Mar 21 22:00:00 1996 Path: biosci!biosci!not-for-mail From: camsubbu@acsu.buffalo.edu Newsgroups: bionet.structural-nmr Subject: Postdoctoral Associate in NMR Date: 21 Mar 1996 19:51:22 -0800 Organization: University at Buffalo Lines: 19 Sender: daemon@net.bio.net Distribution: world Message-ID: <4irok2$ivj@azure.acsu.buffalo.edu> NNTP-Posting-Host: net.bio.net Postdoctoral Associate: Position available immediately for structural studies of salivary proteins and glycoproteins. Ph.D. required in biophysics/structural biology with experience in heteronuclear multidiemnsional NMR. Background in peptide synthesis also desirable. New 500 MHz spectrometer available. Please send curriculum vitae along with names, address and phone numbers of three references to: M. J. Levine, Department of Oral Biology, SUNY/Buffalo, 109 Foster Hall, 3435 Main Street, Buffalo, NY 14214. E-Mail: mj_levine@sdm.buffalo.edu SUNY/Buffalo is an Equal Opportunity/Affirmative Action Employer. -- /=============================================================================\ | Dr. Narayanan Ramasubbu | "You are what you are destined to be; | | Departrment of Oral Biology | Nothing more, nothing less." | | 109 Foster Hall | | | SUNY@Buffalo | "Quote of the day" | | Buffalo NY 14214 | | \=============================================================================/ From owner-structural-nmr@net.bio.net Thu Mar 21 22:00:00 1996 Path: biosci!biosci!not-for-mail From: camsubbu@acsu.buffalo.edu Newsgroups: bionet.structural-nmr Subject: Post-doc Date: 21 Mar 1996 19:31:22 -0800 Organization: UB School of Dental Medicine Lines: 18 Sender: daemon@net.bio.net Distribution: world Message-ID: <4ip50d$4rp@azure.acsu.buffalo.edu> NNTP-Posting-Host: net.bio.net Post-doctoral Associate: Position available immediately for structural studies of salivary proteins and glycoproteins. Ph.D. required in biophysics/structural biology with experience in heteronuclear multi- dimensional NMR. Background in peptide synthesis also desirable. New 500 MHz spectrometer available. Please send curriculum vitae along with names, address and phone numbers of three references to: M. J. Levine, Department of Oral Biology SUNY/Buffalo 109 Foster Hal 3435 Main St Buffalo NY 14214. E-mail: mj_levine@sdm.buffalo.edu SUNY/Buffalo is an Equal Oppotunity/Affirmative Action Employer. From owner-structural-nmr@net.bio.net Thu Mar 21 22:00:00 1996 Path: biosci!rutgers!uwm.edu!vixen.cso.uiuc.edu!howland.reston.ans.net!swrinde!sgigate.sgi.com!nntp.coast.net!news00.sunet.se!sunic!news99.sunet.se!news.funet.fi!ousrvr3.oulu.fi!news From: msu@cc.oulu.fi (Mikko A. Suomela) Newsgroups: bionet.structural-nmr Subject: MORASS 2.1 and Linux Date: 22 Mar 1996 21:14:44 +0200 Organization: Univ. of Oulu Lines: 11 Sender: msu@kappa.pp.oulu.fi Message-ID: NNTP-Posting-Host: sun2.oulu.fi Mime-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Newsreader: Gnus v5.1 Has anyone managed to compile MORASS 2.1 in Linux platform? I have Slackware 3.0 Linux distribution in 120 MHz 486 with enough memory and disk space. I have also GCC C compiler and F2C front-end to GCC (F77 to C converter) and FORT77 front-end to GCC (F77 to C converter written in Perl). -- Mikko Suomela Mail: msu@cc.oulu.fi From owner-structural-nmr@net.bio.net Sun Mar 24 22:00:00 1996 Path: biosci!mserv1.dl.ac.uk!yama.mcc.ac.uk!zippy.dct.ac.uk!str-ccsun!strath-cs!ftel.co.uk!bham!bhamcs!news.ox.ac.uk!news Newsgroups: bionet.structural-nmr Subject: NAOMI: Bug fixes available Message-ID: <31569A18.41C67EA6@woodworld.co.uk> From: sales Date: Mon, 25 Mar 1996 13:05:28 +0000 Organization: Psynix Information Systems NNTP-Posting-Host: nmrv.ocms.ox.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 2.0 (X11; I; SunOS 4.1.3_U1 sun4m) Lines: 21 NAOMI Version 2.4b is available now. Bugs in torsion angle manipulation routines that crept in version 2.3b have been fixed. These bugs affected users of the NMR Structure Refinement Module using compuationally efficient structure calculation techniques. More info from the Web site: http://www.ocms.ox.ac.uk/~smb/Software/N_details/naomi.html Or you can download the new version from: ftp://nmrz.ocms.ox.ac.uk/pub/smb/naomi _____________________________________________________________________________ | | ,_ o Simon M. Brocklehurst, | / //\, Oxford Centre for Molecular Sciences, Department of Biochemistry, | \>> | University of Oxford, Oxford, UK. | \\, E-mail: smb@bioch.ox.ac.uk | WWW: http://www.ocms.ox.ac.uk/~smb/ |____________________________________________________________________________ From owner-structural-nmr@net.bio.net Sun Mar 24 22:00:00 1996 Path: biosci!GATE.SINICA.EDU.TW!ccchuang From: ccchuang@GATE.SINICA.EDU.TW (Chyh-chong Chuang) Newsgroups: bionet.structural-nmr Subject: quantize the purity of a N-15 labeled amino acid Date: 24 Mar 1996 19:05:27 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 28 Sender: daemon@net.bio.net Distribution: world Message-ID: NNTP-Posting-Host: net.bio.net Dear Netters: We had a N-15 labeled amino acid, and we wish to know to purity of the N-15 labeled amino acid (relative to N-14 a.a.). We plan to use nmr and mass to do so. The problems are: 1. when use nmr, like we can use in 1H-nmr, there must be a internal standard N-15 peak for correlation. What kinds of the standard could be used? 2. If use mass, which kind of mass could be used to quantize a peak? Or any other alternate could do so? Any comment will be great appreciated. ccchuang ============================================ Chyh-Chong Chuang Institude of Biological Chemistry, Academia Sinica,Taipei, Taiwan -------------------------------------------- Phone: 886-2-7858981 ext 7091 Fax: 886-2-7883473 E-Mail: ccchuang@gate.sinica.edu.tw ============================================ From owner-structural-nmr@net.bio.net Sun Mar 24 22:00:00 1996 Path: biosci!ALMOS.VEIN.HU!kegl From: kegl@ALMOS.VEIN.HU (Kegl Tamas) Newsgroups: bionet.structural-nmr Subject: Re: MORASS 2.1 and Linux Date: 25 Mar 1996 04:59:30 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 18 Sender: daemon@net.bio.net Distribution: world Message-ID: References: NNTP-Posting-Host: net.bio.net On 22 Mar 1996, Mikko A. Suomela wrote: > > Has anyone managed to compile MORASS 2.1 in Linux platform? What does this MORASS do? Could you give me more details? I suggest anyone using Linux report about NMR and other chemical applications. Since Linux is a TRUE multitasking OS, it is very capable for running apps needing lot of calculations. (They can be run in background, so it doesn't matter, if one calculation runs several days.) Programs written for other UNIX plattforms should compile under Linux with few problems, so it depends only for software companies how many scientific programs are ported to Linux. Tamas Kegl University of Veszprem Hungary From owner-structural-nmr@net.bio.net Sun Mar 24 22:00:00 1996 Path: biosci!mserv1.dl.ac.uk!yama.mcc.ac.uk!zippy.dct.ac.uk!str-ccsun!strath-cs!ftel.co.uk!bham!bhamcs!news.ox.ac.uk!news Newsgroups: bionet.structural-nmr Subject: Ignore addresses on previous post Message-ID: <31569AC6.167EB0E7@bioch.ox.ac.uk> From: "Simon M. Brocklehurst" Date: Mon, 25 Mar 1996 13:08:22 +0000 Organization: University of Oxford NNTP-Posting-Host: nmrv.ocms.ox.ac.uk Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 2.0 (X11; I; SunOS 4.1.3_U1 sun4m) Lines: 5 Please ignore the "header" information on the message in the previous post. That's what comes of using Netscape to make posts! -- Simon From owner-structural-nmr@net.bio.net Mon Mar 25 22:00:00 1996 Path: biosci!rutgers!gatech!swrinde!news.uh.edu!news.uth.tmc.edu!bmb338.med.uth.tmc.edu!user From: tliang@utmmg.med.uth.tmc.edu (T. Chyau Liang) Newsgroups: bionet.structural-nmr Subject: Re: quantize the purity of a N-15 labeled amino acid Date: 25 Mar 1996 16:49:13 GMT Organization: UT Medical School at Houston Lines: 35 Distribution: world Message-ID: References: NNTP-Posting-Host: bmb338.med.uth.tmc.edu Mime-Version: 1.0 Content-Type: text/plain;charset=US-ASCII Content-Transfer-Encoding: 7bit We had a N-15 labeled amino acid, and we wish to know to purity > of the N-15 labeled amino acid (relative to N-14 a.a.). We plan to use > nmr and mass to do so. The problems are: > 1. when use nmr, like we can use in 1H-nmr, there must be a internal > standard N-15 peak for correlation. What kinds of the standard could be used? NMR is not suitable for detecting a small percentage of N-14. If you have a few percent or more of N-14, you should be able to run a regular 1D 1H-NMR and use the alpha-H integration to calculate the % of N-14 and N-15, because N-15 species will give 2JNH ~ 5Hz. This can be conveniently detected, if you decouple the beta protons so that the alpha-H of N-14 species will be a singlet and the alpha-H of N-15 species will be a doublet. The other alternative is to run a natural abundance 13C-NMR. Again, the 15N species will give an alpha-13C as a doublet with 1JNC ~ 5-10Hz. 13C-NMR will give you better resolved lines for singlet (14N) and doublet (15N), hence better integration, but 13C-NMR is less sensitive. > > 2. If use mass, which kind of mass could be used to quantize a peak? > > Or any other alternate could do so? With such a small molecular weight you will probably need Electron impact (EI) or chemical ionization (CI) MS. FAB-MS or electron-spray MS is possible if you don't get much noise in the low MW range. In any event, you should run this with high resolution mode and use the (M+H) peak integrations to calculate the % 14N and 15N. A convenient way to get the integration is to print the peaks corresponding to (M+H) in an expanded mode on a piece of paper and cut out each peak corresponding to each isotope species and weigh them. Hope this helps. T. Chyau Liang, Ph.D. U.Texas-Houston From owner-structural-nmr@net.bio.net Tue Mar 26 22:00:00 1996 Path: biosci!NMRSGI2.NCIFCRF.GOV!rabyrd From: rabyrd@NMRSGI2.NCIFCRF.GOV (R. Andrew Byrd) Newsgroups: bionet.structural-nmr Subject: XVIIth ICMRBS Date: 27 Mar 1996 12:51:34 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 43 Sender: daemon@net.bio.net Distribution: world Message-ID: <199603272042.PAA14465@nmrsgi2.ncifcrf.gov> NNTP-Posting-Host: net.bio.net Dear netters, On March 18th, Piero Pollesello urgently requested information on the XVIIth ICMRBS conference. I would like to respond to this request and encourage all of the readers to take note of this information. On behalf of the organizing committee, I appologize for the delays in getting the second announcement out to all of you for this conference. It has been mailed to a large list of people, including those at the XVIth meeting in Veldhoven, The Netherlands, attendees of the '95 Keystone Symposia on NMR, and the larger mailing list maintained by ICMRBS. In the event that this information STILL does not reach you, I encourage you to visit our web site for information. This is currently being updated regularly...which means it is not quite complete. The information there is deemed to be accurate, but there will be still more information to come. Please check this site regularly.... You may obtain forms for registration and information on the meeting and site from the web site. http://nmrsgi1.ncifcrf.gov/icmrbsxvii/ One difficulty that we are dealing with is the compatibility of different web browsers. We are attempting to provide both a lower level graphics (or text) version and a version for users of Netscape ver. 1.1 or higher. Forms are available both as PostScript files and as ascii files. Thank you for your patience, and we look forward to seeing you at the conference. Sincerely yours, R. Andrew Byrd ------------------ Dr. R. Andrew Byrd Macromolecular NMR/MSL/ABL TEL: 301-846-1407 FAX: 301-846-6195 From owner-structural-nmr@net.bio.net Tue Mar 26 22:00:00 1996 Path: biosci!daresbury!bioftp.unibas.ch!news.vub.ac.be!news.belnet.be!news.sri.ucl.ac.be!jussieu.fr!oleane!tank.news.pipex.net!pipex!newsfeed.internetmci.com!in1.uu.net!newsfeed.pitt.edu!bb3.andrew.cmu.edu!andrew.cmu.edu!mm6n+ From: Marcella Madrid Newsgroups: bionet.structural-nmr Subject: Supercomputing Techniques Workshop Date: Tue, 26 Mar 1996 17:55:20 -0500 Organization: Pittsburgh Supercomputing Center, Carnegie Mellon, Pittsburgh, PA Lines: 187 Message-ID: NNTP-Posting-Host: po8.andrew.cmu.edu The Pittsburgh Supercomputing Center (PSC) is offering a new kind of supercomputing techniques workshop for biomedical researchers this May. We invite you to review the description below and consider returning an application for it. If you have any questions, please contact Nancy Blankenstein Biomedical Assistant biomed@psc.edu ******************************************************************************* SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS Pittsburgh Supercomputing Center May 5-9, 1996 This newly developed Supercomputing Techniques workshop is aimed at researchers who want to determine if they need supercomputing resources to solve their biomedical research problem(s). It differs from both the Biomedical Applications workshops, which focus on science, and other PSC Techniques workshops, which focus on programming details. The emphasis here will be on practical concepts and assumes no prior supercomputing experience. Applicants should have a working knowledge of either Fortran or C. Participants will learn what resources are potentially available to them through PSC's Biomedical Initiative, including hardware, software and PSC staff expertise. By participating in this course, you should be able to answer the following questions as they pertain to your research computing needs: How can my application benefit from supercomputing? What must I examine to determine this? Is my application massively parallel in nature? Is it more vector oriented? Should I consider a heterogeneous solution involving both vector and massively parallel machines? Are there ways to restructure my application to get more computing power out of the machines already at my disposal? How much effort would be involved to accomplish the necessary modifications, and what are the potential payoffs? Is it worth pursuing at this time? Where do I go from here? The workshop will include informal discussion times to encourage participants to collaborate with one another as well as PSC researchers and scientific support staff. A panel discussion will be held on the final day to further promote discussions between participants and members of the Biomedical Supercomputing Initiative. This workshop is NOT intended to provide detailed information on the use of any one computer system. Other techniques workshops are available that address the details of programming either the C90 or the T3D. Expenses/Registration Fees: Researchers affiliated with a U.S. academic institutions will have their hotel accommodations paid and receive complimentary breakfasts and lunches the days of the workshop. No registration fee will be charged but participants are responsible for all other expenditures connected with attending the workshop, i.e., travel, meals outside the workshop, ground transportation, parking, etc. A few openings may be available for government and industrial researchers: U.S. Government researchers will be charged a registration fee to cover their documentation and workshop meals. They will be responsible for all expenses incurred in travel, accommodations, other meals, etc. Industrial researchers will be charged a registration fee to cover their service units, documentation and the workshop meals. They are responsible for all expenses incurred in travel, accommodations, other meals, etc. This program is sponsored by a National Institutes of Health grant. Enrollment is limited to 20 participants. Deadline for applications: April 5, 1996 A tentative agenda and an on-line application are below. ****************************************************************************** SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS May 5-9, 1996 TENTATIVE AGENDA Sunday: May 5, 1996 Introduction to PSC and the Biomedical Supercomputing Initiative Introduction to PSC Environment (Interactive) Optional computer lab time (each evening of the workshop) Monday: May 6, 1996 Introduction to Supercomputing Parallel Computing Concepts and Hardware C90 and T3D Architecture Overview Parallel Computing Paradigms Tuesday: May 6, 1996 PVM Basics MPI Basics Heterogeneous Computing Westinghouse Tour Wednesday: May 7, 1996 Performance Monitoring Optimization Techniques Practical Considerations Thursday: May 8, 1996 Heterogeneous Scientific Applications Panel Discussion Collaborations/Optional Lab Time ****************************************************************************** PITTSBURGH SUPERCOMPUTING CENTER BIOMEDICAL INITIATIVE SUPERCOMPUTING TECHNIQUES FOR BIOMEDICAL RESEARCHERS May 5-9, 1996 APPLICATION Name: ______________________________________________________________ Affiliation: ______________________________________________________________ Address: ______________________________________________________________ (Business) ______________________________________________________________ ______________________________________________________________ (Home) ______________________________________________________________ Telephone: ____________________________ ____________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:_________________ Electronic Mail Address:_____________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) Please indicate specifically any special housing, transportation or dietary arrangements you will need: ________________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, your current research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers and with FORTRAN or C programming language. Faculty members, staff and post-docs should provide a curriculum vitae. Graduate students must have a letter of recommendation from a faculty member. Please return all application materials by April 5, 1996 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue, Room 230C Pittsburgh, PA 15213 For additional information: http://www.psc.edu/biomed/workshops.html Direct inquiries to Nancy Blankenstein, biomed@psc.edu or (412) 268-4960. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. From owner-structural-nmr@net.bio.net Wed Mar 27 22:00:00 1996 Path: biosci!WWITCH.UNL.EDU!rshoe From: rshoe@WWITCH.UNL.EDU (Richard Shoemaker) Newsgroups: bionet.structural-nmr Subject: Re: program for simulation spectra Date: 28 Mar 1996 08:12:29 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 25 Sender: daemon@net.bio.net Distribution: world Message-ID: <9603281605.AA08470@wwitch.unl.edu.unl.edu> NNTP-Posting-Host: net.bio.net Jan Lang wrote: > >Can anybody recommend me a good program which can simulate 1H or 13C, etc. >spectrum from some trial chemical shifts and J-couplings, and fit this >calculated spectrum to the measured one. It should be able to deal with >spectra of nucleosides and small oligonucleotides. The aim is to extract >precise values of J from the experimental spectra. >The program should run on PC or SGI, and it should be free or very cheap. >To my knowledge, the Finnish PERCH does what I wish (but $1000). >Jan Lang Nuts (Acorn NMR...http://www.acornnmr.com) has been serving my spin-simulation need quite nicely for the past year or so, and I believe the 1D-version is well-below $1,000. A demo version is available at the above web-site. Best Regards, Rich Shoemaker --- Richard Shoemaker, Ph.D. Phone--(402) 472-6255 Instrumentation Director, Chemistry FAX---- -6964 Research Associate Professor, Chemistry University of Nebraska-Lincoln URL: http://wwitch.unl.edu/nmrlab.html From owner-structural-nmr@net.bio.net Wed Mar 27 22:00:00 1996 Path: biosci!ihnp4.ucsd.edu!swrinde!news-relay.us.dell.com!jump.net!imci4!newsfeed.internetmci.com!newsserver.jvnc.net!news.merck.com!internal.merck.com!user From: Russell_Mortishire-Smith@merck.com (Russell Mortishire-Smith) Newsgroups: bionet.structural-nmr Subject: NMR Spectroscopist - Vacancy at MSDRL Date: Thu, 28 Mar 1996 18:11:02 +0000 Organization: Merck Research Laboratories Lines: 46 Message-ID: Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit X-Newsreader: Value-Added NewsWatcher 2.0b27.1+ Merck Sharp & Dohme is part of Merck & Co. Inc., one of the world's leading multinational pharmaceutical companies. Merck discovers, manufactures and markets a broad range of products to improve human and animal health, and has an unparalleled reputation for innovative fundamental research. The Neuroscience Research Centre, located on the Herts/Essex border, is one of the largest dedicated facilities in the UK with technically advanced laboratories contalning state of the art equipment. A vacancy exists within the Spectroscopy Group for an experienced NMR spectroscopist to support our Medicinal Chemistry department. You will be involved in all areas of structural investigation, including determining the solution conformations of lead compounds, and will be expected to develop applications of NMR to address key biomolecular issues such as metabolism and peptide/protein structure. With a PhD in Chemistry, you will need at least two years' experience in biomolecular NMR spectroscopy and an excellent track record of quality research. You will be completely familiar with the implementation and interpretation of modern multidimensional homonuclear and heteronuclear experiments and be expert in computational molecular modelling from NMR data. As the Spectroscopy Group is multidisciplinary, experience in other physical methods such as MS FT-IR and UV would be a distinct advantage. In return we offer an excellent salary and benefits package, which features private healthcare, life assurance, an on-site childcare facility and relocation assistance to a site just 30 minutes by train from both London and Cambridge. Please write, with a full curriculum vitae, to the Personnel Manager, Merck Sharp & Dohme Research Laboratories, Neuroscience Research Centre, Terlings Park, Harlow, Essex CM20 2QR, England, quoting reference CH9604. If you require additional information, please email Russell_Mortishire-Smith@merck.com The contents of this message express only the sender's opinion. This message does not necessarily reflect the policy or views of my employer, Merck & Co., Inc. All responsibility for the statements made in this Usenet posting resides solely and completely with the sender. From owner-structural-nmr@net.bio.net Wed Mar 27 22:00:00 1996 Path: biosci!ns1.faseb.org!lamarck.sura.net!newsfeed.internetmci.com!howland.reston.ans.net!EU.net!news.eunet.cz!news.vscht.cz!langj From: langj@vscht.cz (JAN LANG) Newsgroups: bionet.structural-nmr Subject: program for simulation spectra Date: 28 Mar 1996 15:13:31 GMT Organization: Prague University of Chemical Technology Lines: 9 Message-ID: <4jeaar$c2l@news.vscht.cz> NNTP-Posting-Host: staff.vscht.cz X-Newsreader: TIN [version 1.2 PL2] Can anybody recommend me a good program which can simulate 1H or 13C, etc. spectrum from some trial chemical shifts and J-couplings, and fit this calculated spectrum to the measured one. It should be able to deal with spectra of nucleosides and small oligonucleotides. The aim is to extract precise values of J from the experimental spectra. The program should run on PC or SGI, and it should be free or very cheap. To my knowledge, the Finnish PERCH does what I wish (but $1000). Jan Lang From owner-structural-nmr@net.bio.net Thu Mar 28 22:00:00 1996 Path: biosci!PHOENIX.PRINCETON.EDU!ipelczer From: ipelczer@PHOENIX.PRINCETON.EDU (Istvan Pelczer) Newsgroups: bionet.structural-nmr Subject: simulation software Date: 29 Mar 1996 11:17:08 -0800 Organization: BIOSCI International Newsgroups for Molecular Biology Lines: 17 Sender: daemon@net.bio.net Distribution: world Message-ID: NNTP-Posting-Host: net.bio.net There is a nice software from SoftShell International: gNMR. Now the Windows version is available, too. Good luck, Istvan wwww,wwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwwww Istvan Pelczer, Ph.D. Email: ipelczer@phoenix.princeton.edu Senior NMR Spectroscopist Princeton University Department of Chemistry ph# (609) 258 2342 Frick Laboratory fax# (609) 258 6746 Washington Road Princeton, NJ 08544 From owner-structural-nmr@net.bio.net Sun Mar 31 23:00:00 1996 Path: biosci!rutgers!gatech!newsfeed.internetmci.com!in1.uu.net!van-bc!unixg.ubc.ca!news From: sebrown@laue.biochem.ubc.ca (Dr Sue Brown) Newsgroups: bionet.molec-model,bionet.structural-nmr,bionet.xtallography Subject: CONECT records in pdb files? Date: Mon, 01 Apr 1996 23:27:28 GMT Organization: University of British Columbia Lines: 18 Message-ID: <4jpo94$8ei@nntp.ucs.ubc.ca> NNTP-Posting-Host: keilin.biochem.ubc.ca X-Newsreader: Forte Free Agent 1.0.82 Xref: biosci bionet.molec-model:885 bionet.structural-nmr:1181 bionet.xtallography:2481 I have a PDB file of a protein structure, and I need to generate a complete set of CONECT records from the coordinates, including the backbone connectivities. Are there any program utilities available to do this? If not, any other suggestions? Any help appreciated, Sue Dr Sue Brown email: sebrown@laue.biochem.ubc.ca Dept of Biochemistry, University of British Columbia Vancouver, Canada, V6T 1Z3 From owner-structural-nmr@net.bio.net Sun Mar 31 23:00:00 1996 Path: biosci!news.Stanford.EDU!agate!news.ucdavis.edu!library.ucla.edu!info.ucla.edu!newsfeed.internetmci.com!in2.uu.net!nntp.inet.fi!news.funet.fi!luotsi.uku.fi!usenet From: niemitz@skanssi.uku.fi (Matthias Niemitz) Newsgroups: bionet.structural-nmr Subject: Re: program for simulation spectra Date: 1 Apr 1996 10:56:05 GMT Organization: University of Kuopio, Finland Lines: 27 Message-ID: <4joco5$s4e@luotsi.uku.fi> References: <4jeaar$c2l@news.vscht.cz> NNTP-Posting-Host: skanssi11.uku.fi Mime-Version: 1.0 Content-Type: Text/Plain; charset=ISO-8859-1 X-Newsreader: WinVN 0.99.5 In article <4jeaar$c2l@news.vscht.cz>, langj@vscht.cz says... > >Can anybody recommend me a good program which can simulate 1H or 13C, etc. >spectrum from some trial chemical shifts and J-couplings, and fit this >calculated spectrum to the measured one. It should be able to deal with >spectra of nucleosides and small oligonucleotides. The aim is to extract >precise values of J from the experimental spectra. >The program should run on PC or SGI, and it should be free or very cheap. >To my knowledge, the Finnish PERCH does what I wish (but $1000). Indeed it does but the price you are referencing to, is a multi site licence for educational purposes. You can have a single site licence for the same program for only US$ 400 now. This is still hard money but it may save you lots of hard working hours. If you need more information please do not hesitate to contact me or visit our home pages: http://www.uku.fi/perch.html You also can send me one of your spectra for a pre-evaluation (I will return it as a demo-usable PERCH case). There will be a new version out this spring (keep in mind that spring is late here in Finland;) Regards, Matthias Niemitz Department of Chemistry phone: + 358 71 163241 University of Kuopio fax: + 358 71 163259 P.O.B. 1627 e-mail: Matthias.Niemitz@uku.fi FIN-70211 Kuopio, FINLAND WWW: http://www.uku.fi/perch.html