From chemistry-request@ccl.net Mon Nov 10 12:33:12 2003 Received: from oxigeno.servidores.unam.mx (oxigeno.servidores.unam.mx [132.248.10.9]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id hAAHWe9c003195 for ; Mon, 10 Nov 2003 12:32:41 -0500 Received: (qmail 19865 invoked by uid 52941); 10 Nov 2003 17:24:00 -0000 To: chemistry/at/ccl.net Subject: Academic question of software Message-ID: <1068485040.3fafc9b0e4dfd/at/www.correo.unam.mx> Date: Mon, 10 Nov 2003 11:24:00 -0600 (CST) From: blackagt/at/correo.unam.mx MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: IMP/PHP IMAP webmail program 2.2.8 X-Originating-IP: 132.248.11.252 X-Spam-Status: No, hits=0.3 required=7.0 tests=NO_REAL_NAME,QUOTED_EMAIL_TEXT,USER_AGENT version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Hi, I send a mail to jkl/at/ccl.net (Jan K. Labanowski) making a question, then he focused us to another email. The things are I saw the internet page CCL.NET because I was interested in the > conformational analysis in solution of molecules with biological activity. > Then in order to use proton-proton coupling constants (PPCC) mediated Karplus > equation I need a program that make the estimation of dihedral angles (DA) > from PPCC and PPCC from DA. A lot of Karplus equations have been developed > but I don4t have knowledge if there is a program able for this purpose. > > Please, if you know any program that make these functions let me to know > and How can I adquire that. > > With best regards, Alejandro Guillen Torres > Chemistry Institute, Universidad Nacional Autonoma De Mexico > Mexico D.F. email blackagt@correo,unam,mx ------------------------------------------------- Obtin tu correo en www.correo.unam.mx UNAMonos Comunicandonos From chemistry-request@ccl.net Mon Nov 10 13:44:37 2003 Received: from web21206.mail.yahoo.com (web21206.mail.yahoo.com [216.136.175.8]) by server.ccl.net (8.12.8/8.12.8) with SMTP id hAAIi59c005088 for ; Mon, 10 Nov 2003 13:44:05 -0500 Message-ID: <20031110184405.11418.qmail-.at.-web21206.mail.yahoo.com> Received: from [129.109.59.107] by web21206.mail.yahoo.com via HTTP; Mon, 10 Nov 2003 10:44:05 PST Date: Mon, 10 Nov 2003 10:44:05 -0800 (PST) From: IEJMD Subject: CCL IECMD 2003 - Registration and preview of accepted papers To: chemistry-.at.-ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=0.4 required=7.0 tests=MAILTO_TO_SPAM_ADDR version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) Internet Electronic Conference of Molecular Design 2003, IECMD 2003, November 23 - December 6, http://www.biochempress.com Registration is open! Discussions of the IECMD 2003 papers will take place on the Web, using the Yahoo! group iecmd2003. Please visit the IECMD 2003 discussion site at http://groups.yahoo.com/group/iecmd2003 to sign-up and send comments to the group. IECMD 2003 News: To subscribe, send an E-mail to: iecmd2003-subscribe-.at.-yahoogroups.com To post a message, send an E-mail to: iecmd2003-.at.-yahoogroups.com Send a confidential comment about a paper to: iejmd-.at.-yahoo.com Extended deadline for sending the papers: November 20, 2003 Send the paper as a Word file to: oiivanci-.at.-utmb.edu IECMD 2003 - Preview of accepted papers All papers can be downloaded as PDF files from http://www.biochempress.com 1. The Reduced Overall Wiener Index Xinhua Li, Maolin Hu, and Hongping Xiao 2. TOPS-MODE Versus DRAGON Descriptors in QSAR. 1. Skin Permeation Maykel Perez Gonzalez and Aliuska Morales Helguera 3. TOPS-MODE Versus DRAGON Descriptors in QSAR. 2. Chromatographic Properties Maykel Perez Gonzalez and Aliuska Morales Helguera 4. Quantitative Structure-Activity Relationship Study of Bisphosphonates Aihua Xie, Chenzhong Liao, Zhibin Li, Zhiqiang Ning, Weiming Hu, Xianping Lu, Leming Shi, and Jiaju Zhou 5. Condensed Matrix: A Tool to Characterize DNA Nadia L. Helal 6. TOPS-MODE Versus DRAGON Descriptors in QSAR. 3. Soils Sorption Maykel Perez Gonzalez, Miguel Angel Cabrera Perez, Reinaldo Molina Ruiz, and Ronal Ramos de Armas 7. A Simple Method for Characterization and Similarity Analysis of DNA Sequences Chun Li and Jun Wang 8. Theoretical study of interaction between adenine and M+ (M = Li, Na, K, Rb, Cs) and M2+ (M = Mg, Ca, Sr, Ba) M. Monajjemi, S. Ketabi, R. Ghiasi, K. Zare, H. Passdar, M.Karimkhani, and L.Saedi 9. A New Generalized Concept of Chemical Reactivity and Selectivity Pratim Kumar Chattaraj and Utpal Sarkar 10. The Effects of Substituents and Solvents on the Conformation of Benzophenones Athena Mantas, Sonia E. Blanco, and Ferdinando H. Ferretti 11. Fluorine-Substituted Phenols as Probes to Study Intermolecular Proton Transfer Induced by Excess Electron Attachment to Uracil-Phenol Complexes Maciej Haranczyk and Maciej Gutowski 12. Computational Chemical Analysis of Enantiomer Separations of Derivatized Amino Acids in Reversed-phase Liquid Chromatography Toshihiko Hanai 13. QSAR Study on Some Antirhino/Enteroviral Vinylacetylene Benzimidazoles Shovanlal Gayen, Bikash Debnath, and Tarun Jha 14. Inhomogeneous Sequences of Letters in DNA, Proteins and Languages Jurgen Hauck and Klaus Mika 15. Effect of Twist Angle on Calculated Second Order Non Linear Responses of Novel Charge Transfer Molecular Systems K. M. Nalin de Silva 16. Theoretical Analysis of the Reactive Sites of Non-steroidal Anti-inflammatory Drugs Nora Okulik and Alicia H. Jubert 17. Analysis of Permanent Electric Dipole Moments of Aliphatic Amines Boris Lakard 18. Computer-Aided Design of Selective COX-2 Inhibitors: Molecular Docking of Structurally Diverse Cyclooxygenase-2 Inhibitors using FlexX Method Asit K. Chakraborti and Ramasamy Thilagavathi 19. Phase Transitions in 2D Ising Model with Competing Interactions V. O. Cheranovskii, T. O. Kuznetsova, and I. Ozkan 20. Towards a Generic Model of Catalysis Martin Grayson and Stefan Janusz 21. The Influence of Sequence Variability and Dimerisation on Mannose Binding in Monocot Manose Binding Lectins A. C. Tanczos, D. A. Faux, D. C. Povey, and B. J. Howlin 22. On the Existence of the Butterfly Isomer of Al2H2: Ab Initio Coupled-Cluster Study Jerzy Moc and Maria Wierzejewska 23. Reaction Constants Derived from Activation Parameters for the Evaluation of Substituent and Solvent Effects Ferenc Ruff 24. Classification of Polar and Nonpolar Aquatic Pollutants Using Simple Descriptors. Differences between Polarity Prediction and Narcosis Classification Guido Sello 25. 3D-QSAR of Protein Tyrosine Phosphatase 1B Inhibitors by Genetic Functions Approximation Sree M. Vadlamudi and Vithal M. Kularni 26. Periodic Table of Carbon Nanotubes Based on the Chiral Vector Francisco Torrens 27. About Hydration of Mg2+: a Quantum DFT Study Martine Adrian-Scotto, Diana Vasileva, Georges Mallet, and Dan Vasilescu 28. A Traditional Chinese Medicine Plant-Compound Database and it's Application for Searching Aijun Lu, Bing Liu, Haibo Liu, Jiaju Zhou, and Guirong Xie 29. A Simple Algorithm to Unique Representation of Chemical Structure - Cyclic/ Acyclic Functionalized Non-Chiral Hydrocarbons Yenamandra S. Prabhakar 30. Experimental and DFT Study on Methylbenzenes-Silver(I) Ion Complexes Thermodynamics Tatyana E. Shubina, Igor A. Levandovskiy, Vladimir N. Rodionov, Boris V. Chernyaev, and Andrey A. Fokin 31. Neural Networks for Secondary Metabolites Prediction in Artemisia Genus (Asteraceae) Tanja Schwabe, Marcelo J. P. Ferreira, Sandra A. V. Alvarenga, and Vicente P. Emerenciano 32. Computer-aided Identification of Chemical Constituents Isolated from Cybistax antisyphilitica Maria Paula P. Ramos, Marcelo J. P. Ferreira, Lousa Lopes, and Vicente P. Emerenciano 33. 13C NMR Pattern Recognition of Guaiane Sesquiterpenes Marcelo J. P. Ferreira, Francimeiry C. Oliveira, Gilberto V. Rodrigues, and Vicente P. Emerenciano 34. Use of an Expert System in Lignan Skeleton Prediction from 1H NMR Data Mara B. Costantin, Marcelo J. P. Ferreira, Gilberto V. Rodrigues, and Vicente P. Emerenciano 35. Theoretical Investigation of the One-photon and Two-photon Absorption Properties for Star-shaped Polycyclic Aromatic Based on Oligothiophenes-Functionalized Truxenone Xin Zhou, Ai-Min Ren, Ji-Kang Feng, and Xiao-Juan Liu 36. Holographic Quantitative Structure-Activity Relationship for Prediction Acute Toxicity of Benzene Derivatives to the Guppy (Poecilia reticulata) Huang Hong, Wang Xiao-Dong, Dai Xuan-Li, Yue Ya-Juan, and Wang Lian-Sheng 37. Ligand-based Computation of HIV-1 Integrase Inhibition Strength within a Series of β-ketoamide Derivatives Frederik F. D. Daeyaert, H. Maarten Vinkers, Marc R. de Jonge, Jan Heeres, Lucien M. H. Koymans, Paul J. Lewi, and Paul A. J. Janssen 38. Inclusion of Adamantanol on Fluorescent β-cyclodextrine Derivatives. Theoretical Study by Molecular Mechanics and Quantum Semi-empirical Methods Francois Delattre, Patrice Woisel, Francine Cazier, Patrick Decock, and Gheorghe Surpateanu 39. Tetrandrine as Host Partner in Molecular Recognition Phenomenon. Experimental and Theoretical Study on the Complexation of Tetrandrine with Calcium and Magnesium Cations Ioana Stanculescu, Cristina Mandravel, Francois Delattre, David Landy, Sophie Fourmentin, Patrice Woisel, and Gheorghe Surpateanu 40. Joint Treatment Of Large-Amplitude Motions In Free Molecules Using Spectroscopic, Electron Diffraction And Ab Initio Data I. V. Kochikov, Yu. I. Tarasov, B. K. Novosadov, N. Vogt, A. V. Stepanova, D. M. Kovtun, and J. Vogt 41. Internal Rotation Of NO2 Group In Lower Nitroalkanes From Quantum Chemical Calculations Yu. I. Tarasov, A. V. Stepanova, D. M. Kovtun, I. V. Kochikov, B. K. Novosadov, N. Vogt, and J. Vogt 42. QSPR Modeling The Aqueous Solubility Of Polychlorinated Biphenyls By Optimization Of Correlation Weights Of Local And Global Graph Invariants E. A. Castro, A. A. Toropov, A. I. Nesterova, and O. M. Nabiev 43. The role of type II FB(I): Tl+ defect in laser light generation and color image formation at the low coordination surface sites of AgBr : ab initio calculations A. S. Shalabi, A. S. Algaber, N. K. Madi, Kh. M. Eid, and Z. M. Fathy __________________________________ Do you Yahoo!? Protect your identity with Yahoo! Mail AddressGuard http://antispam.yahoo.com/whatsnewfree