From elcana@iqm.unicamp.br Mon May 1 10:27:44 1995 Received: from whisky.iqm.unicamp.br for elcana@iqm.unicamp.br by www.ccl.net (8.6.10/930601.1506) id KAA28980; Mon, 1 May 1995 10:27:38 -0400 Received: (elcana@localhost) by whisky.iqm.unicamp.br (8.6.10/8.3) id LAA19489; Mon, 1 May 1995 11:17:07 -0300 From: Anselmo Elcana de Oliveira Message-Id: <199505011417.LAA19489@whisky.iqm.unicamp.br> Subject: C13 nmr chemical shifts - summary I To: chemistry@ccl.net Date: Mon, 1 May 1995 11:17:07 -0300 (GRNLNDST) This is the "first part" from the summary of responses to question concerning programs to calculate the C13 nmr chemical shifts. My original question was: > Does anybody know where I can find a program to calculate the C13 NMR > chemical shifts? Thanks to all who responded. --------------------o-------------------- From: mirko@SARA.NL (Mirko Kranenburg) Hello Elcana, ChemIntosh v3 has a 13C plug-in module. I only know it exists, I have no idea about its accuracy. I can find the adress of the manufacturer for you if you are interested. Best regards, Mirko Kranenburg Universiteit van Amsterdam J.H. van 't Hoff Research Institute Dept. of Inorganic Chemistry and Homogeneous Catalysis Nieuwe Achtergracht 166 1018 WV Amsterdam The Netherlands tel. +31-20-5256417 fax. +31-20-5256456 e-mail: mirko@sara.nl --------------------o-------------------- From: KAMAL Hi Elcana In the program VAMP from oxford molecular ltd you can calculate the C13 NMR chemical shifts using Neural Network kamal --------------------o-------------------- From: rull@rhino.chem.ruu.nl (Ton Rullmann) Did you try asking the NMR usenet group: bionet.structural-nmr ? You could also send a mail to the corresponding discussion list: str-nmr@net.bio.net. Hope this helps, Ton. -- | Ton Rullmann NMR Spectroscopy | | Bijvoet Center for Biomolecular Research | Tel. : int+31.30.533641 | | Utrecht University, Padualaan 8, | Fax : int+31.30.537623 | | 3584 CH Utrecht, The Netherlands | Email: rull@nmr.chem.ruu.nl | --------------------o-------------------- From: "E.A.Moore (Elaine Moore)" For ab initio calculations you can obtain GIAO from Peter Pulay or RPAC from AAge Hansen. GIAO is also in GAUSSIAN 94. I believe there is also a semi-empirical package based on INDO which would be appropriate for large molecules. --------------------o-------------------- From: john@cv1.chem.purdue.edu (John J. Nash) Dear Elcana, I can suggest a couple of programs for calculating C-13 chemical shifts. The first is the C-13 module which attaches to the popular chemical drawing program ChemWindow (or ChemIntosh for the Mac). I recently wrote a review article on this program. See: Nash, J. J., J. Chem. Inf. Comput. Sci., 1994, 34, 1338. There is also a new program called HyperNMR available from Hypercube, Inc. This is the same company that produces the program Hyperchem. I have not yet tried HyperNMR. I don't know how accurately you want the data. The C-13 module in ChemWindow is decent although errors average about 5 ppm. HyperNMR would give you a more rigorous approach than ChemWindow's module. Hope this helps, John Nash Purdue University john@cv1.chem.purdue.edu --------------------o-------------------- From: polowin@hyper.hyper.com (Joel Polowin) Our HyperNMR software calculates C13 (and proton) shifts and coupling constants; it also calculates shifts for N15, F19, and P31. It's a software package for _a priori_ prediction of one-dimensional NMR spectra. Input can be in the form of a MOPAC Z-matrix file or in our own .HIN format; HyperNMR is most easily used in conjunction with our HyperChem package, although it does not need to be. The academic prices for HyperNMR and HyperChem are US$695 and $995, respectively. Regards, Joel Joel Polowin, Ph.D. Manager, Scientific Support Email to: polowin@hyper.com Hypercube Inc, 7-419 Phillip St, Waterloo, Ont, Canada N2L 3X2 (519)725-4040 Info requests to: info@hyper.com Support questions to: support@hyper.com Email group: Send "subscribe hyperchem" to hyperchem-request@hyper.com --------------------o-------------------- From: RKLINE@irp.nida.nih.gov Softshell International Ltd. 1600 Ute Avenue Grand Junction, CO 81501-4622 USA (970)242-7502 This company sell a Windows based program to estimate C13 chemical shifts. Dr. Rik Kline National Institute on Drug Abuse, NIH Med. Chem., Psychobiology Section P.O. Box 5180 Baltimore, MD 21224 USA rkline@irp.nida.nih.gov --------------------o-------------------- From: jtgolab@amoco.com (Joe Golab) Hi: I am not sure of the accuracy you require, however, Softshell International has a C-13 NMR module for their ChemWindow/ChemIntosh program. From the structure that you draw, the module will predict the chemical shifts. Contact Rebecca Roseberry, 303-242-7502 at Softshell for more infomation. :Joe jtgolab@amoco.com (708) 961-7878 | Things that get rewarded get done. | --------------------o-------------------- From: "Craig Shelley" Subject: Time: 7:25 AM OFFICE MEMO C-13 Date: 4/11/95 We publish a program for predicting C-13 NMR shifts. The price is $149. It requires ChemWindow or ChemIntosh. For pricing and/or a catalog of all our products send e-mail to info@softshell.com. --------------------o-------------------- From: Andreas Goeller Dear Mr Anselmo Elcana de Oliveira, we have developed a semiempirical program package VAMP, which as one facility does 13C NMR chemical shifts with neural networks. There is a publication in the new Journal of Molecular Modelling. You can get an abstract at http://derioc1.organik.uni-erlangen.de/info/about-JMOLMOD.html The program is available at Oxford Molecular Ltd http://www.organik.uni-erlangen.de/info/OML/about-OML.html If you like "sophisticated" ways of 13C NMR shifts you also can use IGLO (see GAUSSIAN or Turbomole) or other program packages. These all require serious amounts of computation time. Yours, Andreas Goeller --------------------o-------------------- From: "Diana Tarasiewicz" Hello! I work for SoftShell International, we have a program available that will predict C-13 NMR shifts for you. It is an add-on module to our chemistry drawing software called ChemWindow for the Windows platform, and ChemIntosh for the Macintosh. I will gladly mail you a catalog with all our products, or I could fax you some information about the programs. My email address is dianat@softshell.com. Please let me know how I can be of assistance. Sincerely, Diana M. Tarasiewicz International Sales Manager dianat@softshell.com --------------------o-------------------- From: scheiner@iris30.biosym.com (Andy Scheiner) Elcana, Turbomole (an ab initio electronic structure program available from Biosym Technologies) can be used to calculate NMR shifts for C13 (or any other NMR active nucleus). It uses the direct GIAO method (1-3) for calculation of the magnetic field derivatives. If you would like more detailed information, please let me know. (1) R. Ditchfield "Self-Consistent Perturbation Theory of Diamagnetism. I. A Gauge-Invariant LCAO Method for N.M.R. Chemical Shifts", Mol. Phys., 27, 789 (1974). (2) K. Wolinski, J. F. Hinton, and P. Pulay, "Efficient Implementation of the Gauge-Independent Atomic Orbital Method for NMR Chemical Shift Calculations", J. Am. Chem. Soc., 112, 8251 (1990). (3) M. Haser, R. Ahlrichs, H. P. Baron, P. Weis, and H. Horn, "Direct Computation of Second-Order SCF Properties of Large Molecules on Workstation Computers with an Application to Large Carbon Clusters", Theor. Chim. Acta, 83, 455 (1992). ================================================================ Andrew C. Scheiner Phone: (619) 546-5346 Biosym Technologies, Inc. scheiner@biosym.com ================================================================ From elcana@iqm.unicamp.br Mon May 1 10:27:47 1995 Received: from whisky.iqm.unicamp.br for elcana@iqm.unicamp.br by www.ccl.net (8.6.10/930601.1506) id KAA28981; Mon, 1 May 1995 10:27:40 -0400 Received: (elcana@localhost) by whisky.iqm.unicamp.br (8.6.10/8.3) id LAA09254; Mon, 1 May 1995 11:17:46 -0300 From: Anselmo Elcana de Oliveira Message-Id: <199505011417.LAA09254@whisky.iqm.unicamp.br> Subject: C13 nmr chemical shifts - summary II To: chemistry@ccl.net Date: Mon, 1 May 1995 11:17:46 -0300 (GRNLNDST) This is the "second part" from the summary of responses to question concerning programs to calculate the C13 nmr chemical shifts. My original question was: > Does anybody know where I can find a program to calculate the C13 NMR > chemical shifts? Thanks to all who responded. --------------------o-------------------- From: MMYUSOFF@WSUHUB.UC.TWSU.EDU dear elcana:thru legal channels,you can buy it as a part of the chemwindows software.the agreement observed to calculated is at best,relative. --------------------o-------------------- From: "Paul Weber" I favor the program SpecInfo from Chemical Concepts email questions to penk@cc.vchgroup.de --------------------o-------------------- From: kcousins@wiley.csusb.edu (Kimberley Cousins) Hi. Chemintosh/ChemWindows people have a module to do this. I am uncertain of the cost, or whether you have to purchase ChemWindows (PC) or Chemintosh (Mac) in order to use it. Vendor: 715 Horizon Drive Suite 390 Grand Junction CO 81506-8727 (303)242-7502 I haven't used this. I usually calculate approx. shifts by hand using the "BS method" aka Ben Shoulders, J. Chem. Ed. 1992 or so. (I can give you a more complete reference if you wish) Kimberley Cousins Department of Chemistry California State University, San Bernardino 5500 University Parkway San Bernardino, CA 92407 (909)880-5391 kcousins@wiley.csusb.edu --------------------o-------------------- From: Istvan Pelczer I believe Sadtler offers the best collection of data and a software (C-SEARCH) at the time, however, Aldrich has 13C spectrum collection, too (probably others as well), and Bruker also offers software which calculates 13C chemical shifts. Good luck, Istvan Istvan Pelczer, Ph.D. Res. Assist. Professor Chemistry Department, CST Bldg. Syracuse University Syracuse, NY 13244-4100 ph: (315) 443 1023 or x-5932 fax: x-1022(lab) or x-4070(dept) --------------------o-------------------- From: ronald@chem.rug.nl (Ronald Knegtel) Dear Alcana, in response to your question about C13 chemical shifts the following. I am not an expert but I can give you a few references on work that has been done on calculating Calpha chemical shifts in proteins. Although for 1H chemical shifts emperical methods give good results, for C13 quantum chemical methods seem to be favoured. Have a look at: Laws, D. de Dios, A.C and Oldfield, E. "NMR chemical shifts and structure refinement in proteins", J. Biomol. NMR 3 (1993), 607-612. and de Dios, A.C., & Oldfield, E. (1993) Chem. Phys. Lett. 205, 108-116. and de Dios, A.C., Pearson, J.G. & Oldfield, E. (1993) Science 260, 1491-1496. and references therein. I hope this gets you started... Cheers, Ronald Knegtel --------------------o-------------------- From: barchi@helix.nih.gov (Joe Barchi) Elcana, Softshell, the company that sells Chemintosh and ChemWindows programs for drawing chemical structures on Macs or PCs has an NMR module which calculates the C13 spectrum of a molecule drawn in these programs. It is available for $149 from SoftShell, International, who you could call or Email US/Can 1-800-240-6469 (FAX) Phone (US) 303-242-7502 email: info@SoftShell.com Good Luck! Joe Barchi National Cancer Institute Bethesda, MD USA barchi@helix.nih.gov --------------------o-------------------- From: echamot@genie.geis.com If you or someone around uses ChemIntosh or ChemWindow by SoftShell to draw chemical structures, there is a built in feature to calculate C13 NMR shifts. Just sketch in the molecule, and program calculates the spectrum! If you would like to ask about it, or order a copy, the email address of Rebecca Roseberry (Accounts Manager for SoftShell) is: 70702,3024@compuserve.com If you want a more sophisticated calculation, Biosym Technologies has a program called TurboNMR, which calculates NMR Chemical Shifts from ab initio calculations of shielding. Their corporate headquarters is in San Diego, California, USA phone (619)458-9990. They also have an office in Hampshire, England +256-817577. Hope this helps. EC Ernest Chamot Consultant in Computational Chemistry Applications Chamot Labs, Inc. 530 E. Hillside Rd. Naperville, Illinois 60540 echamot@genie.geis.com --------------------o-------------------- From: "George R. Negrete " you might contact the softshell corp in grand junction CO (81501) to info on a program for C13 chemical shift calculation. if you cannot find an address on the www, contact me later and i'll give you an e-mail address. unfortunately, i have not used this program and cannot describe its utility. george --------------------o-------------------- From: Alexej.Jerschow@jk.uni-linz.ac.at (Alexej Jerschow) There exists a C13 NMR Module for the ChemIntosh (MacIntosh) or ChemWindow (PC) programs calculating the C13 chemical shifts of any structure drawn. The Program is available from: SoftShell International 715 Horizon Drive Suite 390 Grand Junction CO 81506-8727 303-242-7502 or else there exists a data base for most common NMR nuclei (containing a large number of spectra and empirical data) at the University of Vienna, Austria called CSEARCH (commercially available). If you are interested Ican send you the email-address of the person to contact. I haven't got it with me right now I'm afraid. Hope I helped You Yours sincerely Aj --------------------o-------------------- From: Augusto Cesar de Camargo UNiversitat Jaume I, 14 de abril de 1995 Ola Dr Anselmo O programa e' meio grosseiro, eu nunca usei mas esperimente o ChemWindows versao 3, dependendo do que voce precisa ele pode ajudar. Augusto Cesar PS.: por favor passe um reply das respostas e o seu feedback sobre os programas que voce testou, obrigado. | Augusto Cesar de Camargo Neto - Pateta | Keith Nelson: You can't judge a Universitat Jaume I | ------------- book by its cover ... Departament de Ciencies Experimentales | Grupo de Quimica Quantica | Watts: Yeah, but you can tell how Apartat 224 | ----- much it's gonna cost. 12008 - Castello | Spain | in Some Kind of Wonderfull (1987) |--------------------------------------- Phone: +34 64 34-5700 ext. 2309 | Fax: +34 64 34-5654 | John Keating: Carpe diem !!! | ------------ e-mail: pateta@migjorn.uji.es | | in Dead Poets Society (1989) --------------------o-------------------- From: bruce@sadtler.com (Bruce Woods) Dear Elcana: This is a response to your email message regarding a program to calculate C13 NMR chemical shifts. Bio-Rad Laboratories, Sadtler Division makes such a program available called CSEARCH. The system consists of software and a database of C13 chemical shifts. Please send me detailed mailing instructions and I will provide you with details via the post. Kind regards, Bruce Woods Bio-Rad Laboratories,Sadtler Division | bruce@sadtler.com 3316 Spring Garden Street | phone ++215 382-7800 Philadelphia, PA USA 19104 | fax ++215 662-0585 --------------------o-------------------- From: glee@chem0sun.calstatela.edu (Ging Lee 12-06-90) Elcana, I believe the program you are looking for is call IGLO (Individual Gauage Localized Orbital; I think), and GIAO (forgot) Both of these are ab initio programs that calculates all nuclieus using basis sets. For IGLO: you can contact M. Schindler, W. Kutzelnigg Fakultaet Fuer Chemie Lehrstuhl Fuer Theoretische Chemie Ruhr Universitaet Bochum That's all the info I have. Hope it helped. Ging Lee glee@chem0sun.calstatela.edu From chiremv!andromeda!jeffb@uunet.uu.net Mon May 1 14:47:56 1995 Received: from relay3.UU.NET for chiremv!andromeda!jeffb@uunet.uu.net by www.ccl.net (8.6.10/930601.1506) id OAA04749; Mon, 1 May 1995 14:47:55 -0400 Received: from uucp3.UU.NET by relay3.UU.NET with SMTP id QQynwl08580; Mon, 1 May 1995 14:47:56 -0400 Received: from chiremv.UUCP by uucp3.UU.NET with UUCP/RMAIL ; Mon, 1 May 1995 14:47:52 -0400 Received: from andromeda by chiron.com (4.1/SMI-4.1) id AA15798; Mon, 1 May 95 10:29:00 PDT Received: by andromeda (931110.SGI/911001.SGI) for chiremv!uunet!ccl.net!chemistry-request id AA14154; Mon, 1 May 95 10:07:04 -0700 Date: Mon, 1 May 95 10:07:04 -0700 From: chiremv!andromeda!jeffb@uunet.uu.net (Jeff Blaney) Message-Id: <9505011707.AA14154@andromeda> To: uunet!ccl.net!chemistry@uunet.uu.net Subject: Re: CCL:Help about GEOM Program > Hello dear Netters, > I have tried to get a public domain program about DISTANCE GEOMETRY > for UNIX (SUN) or for DOS (PC) system. > Could someone please tell me where I can get a good version of > mentioned program? DGEOM95 is available from QCPE. It is not public domain, but is available at QCPE's nominal cost. A license agreement is also required. DGEOM95 is written in Fortran-77 and should be easily portable to most systems; it has been tested on SGI, IBM, and VMS systems. Building and running it on a SUN system should be trivial (if you have a Fortran compiler); I expect it may require heroic efforts to get it to run on a DOS system. Jeff Blaney Chiron From dapprich@Mailer.Uni-Marburg.DE Tue May 2 09:20:05 1995 Received: from Mailer.Uni-Marburg.DE for dapprich@Mailer.Uni-Marburg.DE by www.ccl.net (8.6.10/930601.1506) id JAA15989; Tue, 2 May 1995 09:19:53 -0400 Received: by Mailer.Uni-Marburg.DE (AIX 3.2/UCB 5.64/20.07.94) id AA47872; Tue, 2 May 1995 15:19:50 +0200 From: dapprich@Mailer.Uni-Marburg.DE (Stefan Dapprich) Message-Id: <9505021319.AA47872@Mailer.Uni-Marburg.DE> Subject: Calculating overlap matrix To: chemistry@ccl.net (ccl) Date: Tue, 2 May 1995 15:19:49 +0200 (CES) Hi netters, I'm looking for a program (C or C++ source code would be best) which calculates the AO overlap matrix from a Gaussian 92 formatted checkpoint file (Test.FChk). Any hints would be greatly appreciated. Stefan Dapprich ------------------------------------------------------------------------------- "to be or nut^H^H^H -- sh^Gt, how do I delete.^?^?^? Oh No Oh NO^D^D^D -- How do I get out of this thing anyway ^C^C ^C Kill it ^Z ^Z ^Z (mumble mumble) Bus error (core dumped) ------------------------------------------------------------------------------- Dipl. Chem. Stefan Dapprich Philipps-Universitaet Marburg, AK Computerchemie Hans-Meerwein-Str. D-35032 Marburg, Germany Phone ++49-6421-28-5549 Fax ++49-6421-28-2189 ------------------------------------------------------------------------------- From toukie@zui.unizh.ch Sat May 6 16:31:05 1995 Received: from rzusuntk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.6.10/930601.1506) id QAA12786; Sat, 6 May 1995 16:31:03 -0400 Received: by rzusuntk.unizh.ch (4.1/SMI-4.1.9) id AA07781; Sat, 6 May 95 22:31:02 +0200 X-Nupop-Charset: Swiss Date: Sat, 6 May 1995 22:30:51 +0100 (MET) From: "Hr Dr. S. Shapiro" Sender: toukie@zui.unizh.ch Reply-To: toukie@zui.unizh.ch Message-Id: <81051.toukie@zui.unizh.ch> To: chemistry@ccl.net Subject: Seeking .pdb membrane files Dear Colleagues; I have been asked to help prepare a display cabinet for the general public about cell membranes. I am seeking either .pdb files of synthetic or natural (biological) membranes, and/or other computer graphics depict- ing membrane structure/function, especially graphics illustrating the interactions (or proposed interactions) between membranes and membranotropic agents. If you have any such graphics files that you can share with me, or can direct me to an FTPable directory from which such graphics files can be downloaded, kindly send _specifics_ to toukie@zui.unizh.ch Thanks in advance to all responders. Sincerely, (Dr.) S. Shapiro Institut fuer orale Mikrobiologie und allgemeine Immunologie Zentrum fuer Zahn-, Mund- und Kieferheilkunde der Universitaet Zuerich Plattenstrasse 11 Postfach CH-8028 Zuerich 7 Switzerland toukie@zui.unizh.ch FAX-nr: ( ... + 1) 261'56'83