From Leif.Laaksonen@csc.fi Tue Jan 19 09:51:26 1993 Date: Tue, 19 Jan 1993 07:51:26 +0200 Message-Id: <199301190551.AA15953@csc.fi> To: chemistry@ccl.net From: Leif.Laaksonen@csc.fi Subject: Gopher server at CSC Dear netters, The Center for Scientific Computing (Espoo, Finland) has a Gopher running which provides excellent services to the molecular biology community. (If you don't belive it, try it). This service is coordinated by Rob Harper. For some weeks I have been putting up something similar in computational chemistry and chemistry in general. No, I will not try to compete with this list. Our Gopher activities can be seen as a supplement to the Comp. Chem. List and the archive at www.ccl.net. Now I need your help. I know that there are a lot of places with good software in chemistry in various ftp archives. If you mail me the names (or addresses) of these places I will make a Gopher link to them from us. I'm also grateful for all information about other Gopher servers in chemistry. Cheers, -leif laaksonen If you want to connect your Gopher direct to us here is the information: Name=Centre for Scientific Computing (Finland) Type=1 Port=70 Path= Host=gopher.csc.fi --------------------------------------------------------- Leif.Laaksonen@csc.fi Center for Scientific Computing P.O. Box 405 SF-02101 Espoo FINLAND Phone: 358 0 4572378 Telefax: 358 0 4572302 Voice Mail: 358 486257407 "In every job to be done there is an element of fun" Mary Poppins --------------------------------------------------------- From fuchs@chemdc1.tau.ac.il Tue Jan 19 14:36:38 1993 Date: Tue, 19 Jan 93 16:36:38 -0200 From: fuchs@chemdc1.tau.ac.il (Benzion Fuchs) Message-Id: <9301191836.AA21782@chemdc1.tau.ac.il> To: CHEMISTRY@ccl.net, Subject: Re: Anomeric Effect You may wish to consult the following papers and references cited there in the context of your inquiry. Good luck, Benzion Fuchs For an analysis of experimental results up to that year: R. W. Franck Tetrahedron 1983, 39, 3251. and for subsequent data, perhaps a recent series of papers by H. Booth in J. Chem. Soc. For theoretical/computational studies, any one of those below: P .Aped, Y. Apeloig, A. Ellencweig, B. Fuchs, I. Goldberg, M. Karni and E. Tartakovsky Probing the Anomeric Effect:The Trimethylsilyloxy and tert-Butoxy Substituents in 1,4-Dioxane Derivatives. Theory vs. Experiment. J. Amer. Chem. Soc., 109, 1486 (1987). P. Aped, B. Fuchs, L. Schleifer and S. Wolfe Probing the Anomeric Effect. Calculations of N-C-N Molecular Systems. J. Comput. Chem., 10, 265 (1989). H. Senderowitz, S. Abramson, L. Schleifer, P. Aped and B. Fuchs Conformational Free Energy and Entropy Differences of the t-Butoxy Group. Tetrahedron Letters, 30, 6765-6768 (1989). L. Schleifer, H. Senderowitz, P. Aped, E. Tartakovsky and B. Fuchs Probing the Anomeric Effect. Diagnostic Structural Criteria for the Anomeric Effect in Carbohydrate Systems. Carbohydrate Res., 206, 21-39 (1990). H. Senderowitz, P. Aped and B. Fuchs Stereoelectronics in O-C-N Systems. Theory vs. Experiment: MO - ab initio Calculations and a Structural-Statistical Analysis Helv. Chim. Acta, 73, 2113-2127 (1990). R. Mueller, W. von Philipsborn, L. Schleifer, P. Aped and B. Fuchs Structure, Conformation and Stereoelectronic Features of 1,4,5,8- Tetraazadecalins. Chemical, Multinuclear NMR and Computational Studies. Tetrahedron, 47, 1013-1036 (1991) P. Aped, B. Fuchs, I. Goldberg, H. Senderowitz, L. Schleifer, E. Tartakovsky, M. Anteunis and F. Borremans Structure and Conformation of 9,10-Annelated-1,4,5,8-tetraoxadecalins: Theory vs. Experiment and Stereoelectronic Considerations. Tetrahedron, 47, 5781-5796 (1991). H. Senderowitz, P. Aped and B. Fuchs Computation of N-C-N Systems. Theory vs. Experiment. Tetrahedron, 48, 1131-1144 (1992). P. Aped, B. Fuchs, I. Goldberg, H. Senderowitz, E. Tartakovsky and S. Weinman Probing the Anomeric Effect in Orthoesters. Structure, Conformation and Dynamic Behaviour of a Unique Orthooxalate: 2,5,7,10,11,14- Hexaoxa[4.4.4]propellane. J. Amer. Chem. Soc., 114, 5582-5590 (1992). H. Senderowitz, P. Aped and B. Fuchs A Modified MM2 Scheme For Computation of O-C-N Containing Systems. J. Comput. Chem., in press From bdrc!bdrc.bd.com!Pitner@concert.net Tue Jan 19 01:48:00 1993 From: Pitner@bdrc.bd.com Subject: Re: Discontinuities in angle driving To: Date: Tue, 19 Jan 93 09:48:00 PST Message-Id: <2B5C3EE6@smtpgate> Andrew: You might try a look at French, Tran, and Perez (Chapter 12, p. 191 in Computer Modeling of Carbohydrate Molecules, ACS Symp. Series #430, A. French and J. Brady, Eds.1990) for a discussion of this problem with MM2 as it relates to disaccharide conformational searches. They modifed MM2 to search each set of angles separately rather than continuously, always beginning >from the same starting geometry of each residue. Bruce Pitner pitner@bdrc.bd.com From cal@TC.Cornell.EDU Tue Jan 19 08:51:00 1993 Date: Tue, 19 Jan 1993 13:51:00 -0500 From: Linda Callahan Message-Id: <199301191851.AA08165@theory.TC.Cornell.EDU> To: chemistry@ccl.net Subject: Upcoming Symposium A symposium entitled Simulation of Polypeptide and Protein Structure will be held May 3-4, 1993, in Ithaca, NY,sponsored by the Cornell Theory Center, the National Institutes of Health, and the National Science Foundation. This symposium will discuss research progress in the Theory Center's Parallel Processing Resource for Biomedical Scientists, as well as recent advances in computational chemistry and polypeptide modeling. Among the confirmed speakers are: Dr. Jan Hermans, University of North Carolina at Chapel Hill Dr. Peter Kollman, University of California at San Francisco Dr. Andrew McCammon, University of Houston Dr. Harold Scheraga, Cornell University Dr. Klaus Schulten, University of Illinois, Urbana-Champaign Dr. David Shalloway, Cornell University We solicit participation in a poster session for the symposium. Posters should describe research in parallel computation, computational chemistry and polypeptide modeling, and improvement of computational methodologies for molecular structure research. We also solicit participation in a video theatre describing same. To apply for a poster session and/or video theatre presentation, please send abstract of research to cal@tc.cornell.edu by March 30. In conjunction with the symposium, the Theory Center will conduct during May 5-7, a training workshop on using the KSR1 parallel computer. The symposium is free; a fee will be charged for the training workshop. Contact Donna Smith, Conference Coordinator, Cornell Theory Center, Cornell University, Ithaca, NY 14853-3801, 607-254-8614, donna@tc.cornell.edu for registration materials. The Theory Center is one of four NSF-funded national supercomputer centers and is located at Cornell University, Ithaca, New York. From hogue@mosquito.den.mmc.com Tue Jan 19 08:32:26 1993 Date: Tue, 19 Jan 93 15:32:26 MST From: hogue@mosquito.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9301192232.AA02576@mosquito.den.mmc.com> To: chemistry@ccl.net Subject: proton+electron=neutron? I hope this isn't the dumbest question this net has ever seen but I havn't found the answer yet. What would happen if an elctron and proton were brought together at nearly zero kinetic energy: would a high speed neutron result or a hydrogen atom?