From ccl@www.ccl.net Tue Jan 7 03:14:41 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id CAA19202; Tue, 7 Jan 1997 02:30:19 -0500 (EST) Received: from csb0.IPC.PKU.EDU.CN for lai@csb0.IPC.PKU.EDU.CN by bedrock.ccl.net (8.8.3/950822.1) id CAA11166; Tue, 7 Jan 1997 02:30:15 -0500 (EST) Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@ccl.net id AA06208; Tue, 7 Jan 97 13:28:23 -0800 Date: Tue, 7 Jan 1997 13:28:22 -0800 (PST) From: Luhua Lai To: chemistry@ccl.net Subject: RASSE3.1 is now available on internet ! Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII RASSE is now available on internet for testing ! RASSE is a structrue-based method for de novo drug design developed at Molecular Design Laboratory, Institute of Physical Chemistry, Peking University (IPC). The detailed description of methodology can be found at J.Chem.Inf.Comput.Sci., 1996,36, 1187-1194. The program is freely distributed via anonymous ftp on the condition that an agreement is signed between IPC and end user. If you have any questions in using RASSE or comments, please contact with Prof. Luhua Lai (lai@ipc.pku.edu.cn) or Mr. Renxiao Wang (arthur@ipc.pku.edu.cn). Tel: 86-10-62751490; Fax: 86-10-62751725. RASSE3.1 can be get by anonymous ftp to: ftp.ipc.pku.edu.cn cd /pub/software/rasse three files can be found in the directory: README : This text. rasse.tar.Z : Compressed source codes of RASSE3.1 License : A License form for users Please sign the license agreement and fax it to Prof. Luhua Lai, Institute of Physical Chemistry, Peking University, Beijing 100871, CHINA. Fax: 86-10-62751725. Then you will get help files from the authors describing how to run RASSE. Hope you enjoy using RASSE. ----------------------------------------- Luhua Lai, Professor of Chemistry Institute of Physical Chemistry & Department of Chemistry Peking University Beijing 100871 CHINA Phone: 86-10-62751490 Fax: 86-10-62751725 E-mail: lai@ipc.pku.edu.cn ----------------------------------------- From ragno@tinos.caspur.it Tue Jan 7 04:14:41 1997 Received: from mail.caspur.it for ragno@tinos.caspur.it by www.ccl.net (8.8.3/950822.1) id DAA19447; Tue, 7 Jan 1997 03:22:47 -0500 (EST) Received: from tinos.caspur.it (tinos.caspur.it [193.204.5.11]) by mail.caspur.it (8.8.4/8.8.4) with ESMTP id JAA19288 for ; Tue, 7 Jan 1997 09:22:03 +0100 Received: from localhost (ragno@localhost) by tinos.caspur.it (8.8.2/8.8.2) with SMTP id JAA01373 for ; Tue, 7 Jan 1997 09:22:10 +0100 (MET) Date: Tue, 7 Jan 1997 09:22:10 +0100 (MET) From: Gianluca Sbardella Reply-To: Gianluca Sbardella To: chemistry@www.ccl.net Subject: NMR prediction: Summary of replies Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCLers, some times ago I posted the following message to CCL: > Dear colleagues, > I'm looking for a good program (freeware) for the prediction of NMR > spectra of given structures.Can anybody help me? > Any reference (ftp sites or eveything else..) would be appreciated. > Thank you a lot in advance, > Gianluca Sbardella I got many messages asking me a summary of replies (and that's for them...) and some replies. Many thanks for their kindness and for the usefulness of their messages to Niels J. van der Laag, Valentin P. Ananikov, Val Kulkov and Nick Lynch. And here you are their replies: Hi, There is a NMR-simulation program called GAMMA available. GAMMA (http://gamma.magnet.fsu.edu) is a freeware program that can simulate different pulsshemes on different structures. When NMR-data is known about these structures, it's spectrum can be simulated. Both solid-state and liquid NMR spectra can be simulated There is an article about GAMMA available: Smith et al., Jorunal of Magnetic Resonance, 106a, 75-105, 1994 See http://gamma.magnet.fsu.edu/admin/refs/ for more literature. Good Luck and Best Wishes Niels +----------------------------------------------------------+ | Niels J. van der Laag | | Student Computational Chemistry | | Dept. of Physical Chemistry (Solid State NMR) | | University of Nijmegen | | Toernooiveld 1, NL-6525 ED Nijmegen, Netherlands | | phone: ++31-24-3653112 email: nila@solidmr.kun.nl | | nielsl@sci.kun.nl | +----------------------------------------------------------+ *************************************************************** Dear Dr. Gianluca, If you are looking for nmr software a good point to start is NMR Software List prepared by P.Lundberg (Peter.Lundberg@chem.umu.se) available at: http://www.chem.umu.se/divisions/fk/EduNMRSoft.html For practical purpose, it is good to begining with the programs calculating chemical shift with additivity relationships, usually they are simple and easy to use. I think there is no freeware in this class of programs because of for increasing accuracy a very large data base with experimental chemical shifts is needed. You can try ACD/CNMR for 13C and ACD/HNMR for 1H chemical shift prediction. ACD/CNMR v1.0, 1995 uses an internal data base with over than 120,000 experimental chemical shifts and calculates 13C NMR spectra for almost any drawn structure. Demos are available at: http://www.acdlabs.com The people interesting in additional information about ACD Inc. products may subscribe to ACDLabs_prog mailing list. To receive more info send an e-mail with HELP in the body of the letter to: ACDLabs_prog-Request@nmr1.ioc.ac.ru (some authors of ACD/NMR package are subscribed to this list). Happy new year! best wishes, Valentin. Valentin P. Ananikov (Post-Graduate Student) NMR Laboratory N.D. Zelinsky Institute of Organic Chemistry Leninsky Prospect 47 Moscow 117913 Russia e-mail: val@nmr1.ioc.ac.ru Fax (095) 135 5328 Phone (095) 135 9094, (095) 938 3536 ************************************************** ACD, Inc. is offering free HNMR predictions at their Web site - http://www.acdlabs.com. To view predicted spectra, you must download and install the Spectrum Viewing Program (also free at the Web site). That program is for PC/Windows. If you are on Mac or UNIX, just wait a couple of weeks - there will be Java applets for viewing HNMR and CNMR spectra. Val Kulkov val@acdlabs.com *************************************************************** Hi You may want to try out gNMR, further info is available from our website Runs on Mac and Windows. Copes with all NMR nuclei. Let me know if you need any further info Best wishes Nick --- --- Dr Nick Lynch | e-mail: nick@cherwell.com Commissioning Editor | Phone: +44 (0)1865 784812 Cherwell Scientific Publishing | Fax: +44 (0)1865 784801 Oxford OX4 4GA, UK | http://www.cherwell.com/cherwell --- That's all for now. If someone knows other ftp sites (or other good advices...), please write me: I'll summarize (again...) all replies. I wish you all a WONDERFUL Year, bye Gianluca Sbardella *************************************************************** * * * Dr. Gianluca Sbardella E-mail: ragno@kea.caspur.it * * Dip. Studi Farmaceutici ragno@serifos.caspur.it * * Universita' "La Sapienza" Phone: 39-6-49913814 * * P.le A. Moro, 5 Fax: 39-6-491491 * * 00185 Roma * * ITALY * * * * !!The electronic address is going to be changed into!! * * * * -->r.ragno@caspur.it<-- * * * ***************************************************************