From chemistry-request@server.ccl.net Fri Sep 15 11:46:14 2000 Received: from iris.iupui.edu (iris.iupui.edu [134.68.220.32]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id LAA30956 for ; Fri, 15 Sep 2000 11:46:14 -0400 Received: from macgw.chem.iupui.edu (macgw.chem.iupui.edu [134.68.137.71]) by iris.iupui.edu (8.9.3/8.9.3/1.2IUPUIPO) with SMTP id KAA16745 for ; Fri, 15 Sep 2000 10:46:00 -0500 (EST) Message-ID: Date: 15 Sep 2000 11:03:19 -0500 From: "Boyd" Subject: molecular modeling of carbohydrates To: "OSC CCL" X-Mailer: Mail*Link SMTP for Quarterdeck Mail; Version 4.1.0 Dear Computational Chemists, I would like to bring attention to the latest issue of the Journal of Molecular Graphics and Modelling. This special issue (Vol. 18, No. 2) features recent advances in modelling carbohydrates. The following articles were organized by Prof. J. Raul Grigera, Guest Editor. Constructing and evaluating energy surfaces of crystalline disaccharides. Alfred D. French, Anne-Marie Kelterer, Glenn P. Johnson, Michael K. Dowd, and Christopher J. Cramer Single-coordinate-driving method in molecular docking. Application to modeling of guest inclusion in cyclodextrin. Jaroslav K., Martin Ludin, Serge Perez, and Anne Imberty Hydration of T-antigen Gal-beta(1-3)GalNAc and the isomer Gal-beta(1-3)GlcNAc by molecular dynamics simulations. Ernesto R. Caffarena and Paulo M. Bisch Glycosylation of prions and its effect in protein conformation relevant to amino acid mutations. Nicky K. C. Wong, D. V. Renouf, S. Lehmann, and E. F. Hounsell Studies on the solution conformation and dynamics of the polysaccharide from sinorhizobium fredii hh103 and its monosaccharide repeating unit. Miguel A. Rodriguez-Carvajal, Manuel Bernabe, Jose L. Espartero, Pilar Tejero-Mateo, Antonio Gil-Serrano, and Jesus Jimenez-Barbero Diffusion of water molecules in crystalline 9-cyclodextrin hydrates. K. Braesicke, T. Steiner, W. Saenger and Ernst Walter Knapp Investigation on the mobility of the glycosidic linkage in sucrose through the study of the phase space structure of a two-degrees of freedom model. G. Longhi, M. Malandrino, and Sergio Abbate Online versions of these articles are at www.chemweb.com. The News and Views section of this issue includes contributions from David Goodsell, Bruce Gaber, Ken Lind, Gustavo Arteca, Jurgen Bajorath, Rebecca Rone, Leo Caves, and Klaus Schulten. Thanks, Don Donald B. Boyd, Ph.D. Editor, Journal of Molecular Graphics and Modelling (publication of the ACS COMP division and MGMS) http://chem.iupui.edu/~boyd/jmgm.html Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. Telephone 317-274-6891, FAX 317-274-4701 E-mail boyd@chem.iupui.edu From chemistry-request@server.ccl.net Fri Sep 15 14:05:06 2000 Received: from mail.rpi.edu (root@mail.rpi.edu [128.113.100.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA31590 for ; Fri, 15 Sep 2000 14:05:06 -0400 Received: from curtp5 (curtp5.chem.rpi.edu [128.113.21.59]) by mail.rpi.edu (8.9.3/8.9.3) with SMTP id OAA75230 for ; Fri, 15 Sep 2000 14:04:51 -0400 Message-ID: <39C26361.6E67@rpi.edu> Date: Fri, 15 Sep 2000 13:58:57 -0400 From: "Curt M. Breneman" Reply-To: brenec@rpi.edu Organization: RPI Department of Chemistry X-Mailer: Mozilla 3.02 (WinNT; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Call for Papers - ACS Symposium: "Artificial Intelligence in Computational Chemistry" Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Folks, This is a reminder that a symposium is being organized on the topic of "Artificial Intelligence in Computational Chemistry" for the 221st ACS National Meeting in San Diego, CA in the Spring of 2001. You are encouraged to submit papers in this broad topic area - Chemical uses of GA, ANN, LVQ, SOM, SVM and other AI methods for VHTS, ADME, spectral analysis, QSAR/QSPR ...etc are all welcomed. Please note the Oasys deadline of 11/13. Curt Breneman RPI Chemistry From chemistry-request@server.ccl.net Fri Sep 15 16:50:12 2000 Received: from arha.ciens.ula.ve (root@arha.ciens.ula.ve [150.185.128.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA32218 for ; Fri, 15 Sep 2000 16:50:07 -0400 Received: from leviatan (leviatan.ciens.ula.ve [150.185.129.254]) by arha.ciens.ula.ve (8.9.1a/8.9.1) with ESMTP id QAA08957 for ; Fri, 15 Sep 2000 16:44:32 -0400 (GMT-0400) Date: Fri, 15 Sep 2000 16:55:03 -0400 (GMT) From: Javier Eduardo Cuervo Sanchez X-Sender: jcuervo@leviatan To: chemistry@ccl.net Subject: Question about PROAIMV Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Thanks to everyone who help me out before. Now I'am trying to calculate with PROAIMV, but the calculations has about 4 days running, and the output don't have wrote anything yet, is this a normal thing? I've been cheking the proceses with top and ps commands, and the job is still running. Somebody could help me please? Thanks in advance Javier Cuervo Centro Nacional de Calculo Cientifico CeCalCULA Merida, Venezuela