From chemistry-request&$at$&ccl.net Wed Nov 24 18:56:09 2004 Received: from web53904.mail.yahoo.com (web53904.mail.yahoo.com [206.190.36.214]) by server.ccl.net (8.12.8/8.12.8) with SMTP id iAONu7nw018174 for ; Wed, 24 Nov 2004 18:56:07 -0500 Received: (qmail 74687 invoked by uid 60001); 25 Nov 2004 00:10:31 -0000 Comment: DomainKeys? See http://antispam.yahoo.com/domainkeys DomainKey-Signature: a=rsa-sha1; q=dns; c=nofws; s=s1024; d=yahoo.com; b=iN2lf2Wrb93YnoLle8ja/TD3S1aDjt3ZZ8GO+nccPmWbX0o/NJdbvRCo1gjwwgYd+J0nZ4/VZEZc2OzRzbwXUqTHPgM1Z3rYJnSqaYtsA1u/AriIinHUMrw7yvAZ1/BV/f+j6/bF/w3mFy3Hw9JRrWPD3sC1FLECHxEgFvZchw8= ; Message-ID: <20041125001031.74681.qmail:at:web53904.mail.yahoo.com> Received: from [129.109.59.107] by web53904.mail.yahoo.com via HTTP; Wed, 24 Nov 2004 16:10:31 PST Date: Wed, 24 Nov 2004 16:10:31 -0800 (PST) From: IEJMD Subject: IECMD 2004 - Conference Program To: CCL MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=1.1 required=7.5 tests=DRUGS_MUSCLE,FVGT_m_MULTI_ODD2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Internet Electronic Conference of Molecular Design 2004 IECMD 2004, November 29 - December 12 http://www.biochempress.com All accepted papers are posted on the Web and can be downloaded as PDF files from http://www.biochempress.com The complete Conference program is included below. The discussions of the IECMD 2004 papers will take place on the Web, using the Yahoo! group iecmd2004, http://groups.yahoo.com/group/iecmd2004 Please visit the IECMD 2004 discussion site at http://groups.yahoo.com/group/iecmd2004 to sign-up and send comments to the group. Subscribe: iecmd2004-subscribe:at:yahoogroups.com Best regards, IECMD 2004 Organizers ---------------------------------- IECMD 2004, Day 1, November 29 1. IECMD 2004, paper 2 Reaction Rate Assessment of Multiphonon Relaxation Mladen Georgiev and Alexander Gochev 2. IECMD 2004, paper 5 Theoretical Study on the Potential Energy Surface of the CH4-CO complex Nobuaki Tanaka , Hiromasa Nishikiori , and Tsuneo Fujii 3. IECMD 2004, paper 10 Toxicity Analysis of Polychlorinated Dibenzofurans through Global and Local Electrophilicities Utpal Sarkara , Ramakrishnan Parthasarathi , Venkatesan Subramanian , and Pratim Kumar Chattaraj 4. IECMD 2004, paper 40 Aconitum and Delphinium sp. Alkaloids as Antagonist Modulators of Voltage-Gated Na+ Channels: PM3 and QSAR Investigations Malakhat A. Turabekova , Bakhtiyor F. Rasulev , and Mikhail G. Levkovich ----------------------------------------------------------------------- IECMD 2004, Day 2, November 30 1. IECMD 2004, paper 20 Ab initio computations for the ring-opening potential of propylene oxide: roles of a proton and a water molecule Hiroyuki Shinoda , Michio Sayama , Yoshihiro Mori , and Mineyuki Mizuguchi 2. IECMD 2004, paper 21 +Scaly; magnetism of carpet-like polymers of C60 Elena F. Sheka , V. A. Zayets , and I. Ya. Ginzburg 3. IECMD 2004, paper 19 The Structure of I-(H2O)4 Cluster: Ab initio study Masao Masamura 4. IECMD 2004, paper 41 Importance of Alignment in Developing 3-D QSAR Models of 1,5-Diaryl Pyrazoles for Prediction of COX-2 Inhibitory Activity Ramasamy Thilagavathi and Asit K. Chakraborti 5. IECMD 2004, paper 6 A Recalculation of Quantitative Structure Chromatographic Retention Time Relationships on Natural Phenols and Sterols Found in Olive Oil Francisco Hueso-Ureqa , Nuria Illan Cabeza , Sonia B. Jiminez-Pulido , Miguel N. Moreno-Carretero , and Josi M. Martmnez-Martos ----------------------------------------------------------------------- IECMD 2004, Day 3, December 1 1. IECMD 2004, paper 23 Evaluation of 4-Azaindolo[2,1-b]quinazoline-6,12-diones Interaction With Hemin and Hemozoin: A Spectroscopic, Xray Crystallographic and Molecular Modeling Study Rickey P. Hicks , Daniel A. Nichols , Charles A. DiTusa , David J. Sullivan , Mark G. Hartell , Brandon W. Koser , and Apurba K. Bhattacharjee 2. IECMD 2004, paper 26 Unexpected Binding Affinity of [2.2]Paracyclophane to Cations Antonio Frontera , Carolina Garau , David Quiqonero , Pablo Ballester , Antoni Costa , and Pere M. Dey` 3. IECMD 2004, paper 28 Calculation of Ionization Constants of Monoprotic Weak Acids in Aqueous Solutions Sonia E. Blanco and Ferdinando H. Ferretti 4. IECMD 2004, paper 1 A QSAR Approach to Physico-Chemical Data for Organophosphates with Special Focus on Known and Potential Nerve Agents Lars Carlsen ----------------------------------------------------------------------- IECMD 2004, Day 4, December 2 1. IECMD 2004, paper 33 Density Functional Study on the Highest and Lowest Spin States of [Mn2O2(H2O)8]q+ (q = 0, 2, 4) Masaki Mitani , Takeharu Katsurada , Yohei Wakamatsu , and Yasunori Yoshioka 2. IECMD 2004, paper 29 Syn-2,7-disilatetracyclo[6.2.1.13,602,7]dodec-2(7)-ene: Structural Influence of Incorporation of Disilene into Sesquinorbornene Framework: A DFT Study Davor Margetic , Mario Vazdar , and Mirjana Eckert-Maksic 3. IECMD 2004, paper 32 Modeling Structure Property Relationships with Kernel Recursive Least Squares Rajshekhar , Abhijit Kulkarni , Valadi K. Jayaraman , and Bhaskar D. Kulkarni 4. IECMD 2004, paper 44 QSAR Study on 5-N-Substituted-2-(Substituted Benzenesulphonyl) Glutamines as Antitumor Agents through Synthesis and Biological Evaluation: Part III Bikash Debnath , Soma Samanta , Shovanlal Gayen , Anindya Basu , Balaram Ghosh , and Tarun Jha 5. IECMD 2004, paper 14 Property-Based Design Methodology I: Parameters Influencing Solubility R. DeWitte , E. Kolovanov , and F. Gorohov ----------------------------------------------------------------------- IECMD 2004, Day 5, December 3 1. IECMD 2004, paper 35 Computational quantum chemistry study of a self-assembled Zn(II) porphyrin box Fabio Pichierri 2. IECMD 2004, paper 34 Changes in Dipole Moments and Polarization of a Two-Level System with Intramolecular Coupling Josi Luis Paz and Teresa Cusati 3. IECMD 2004, paper 43 On the Inclusion Ability of a Fluorinated Fluorescent Indolizine _-Cyclodextrin Sensor towards Volatile Organic Compounds David Landy , Georgiana G. Surpateanu , Sophie Fourmentin , Philippe Blach , Pirouz Shirali , Patrick Decock , and Gheorghe Surpateanu 4. IECMD 2004, paper 30 Chromatographic Estimation of Apparent Acid Dissociation Constants (pKa) in Physiological Resembling Conditions. A Case Study: Ionisable Non-Steroidal Anti-Inflammatory Drugs Juan Josi Martmnez-Pla , Laura Escuder-Gilabert , Salvador Sagrado , Rosa Marma Villanueva-Camaqas , and Marma Josi Medina-Hernandez 5. IECMD 2004, paper 15 Property-Based Design Methodology II: Assessing Elementary Substituents R. DeWitte , E. Kolovanov , and F. Gorohov ----------------------------------------------------------------------- IECMD 2004, Day 6, December 6 1. IECMD 2004, paper 36 Numerical Evaluation of Two-Center Overlap Integrals Over Slater-Type Orbitals and Convergence Properties Hassan Safouhi and Ahmed Bouferguene 2. IECMD 2004, paper 22 The nano-science of C60 molecule Elena F. Sheka 3. IECMD 2004, paper 25 New Application Design for a 3D Hydropathic Map-Based Search for Potential Water Molecules Bridging between Protein and Ligand Glen E. Kellogg , Micaela Fornabaio , Deliang L. Chen , and Donald J. Abraham 4. IECMD 2004, paper 16 Property-Based Design Methodology III: Identifying Creative Substituents R. DeWitte , E. Kolovanov , and F. Gorohov 5. IECMD 2004, paper 42 General and independent approaches to predict HERG affinity values Elena Fioravanzo , Nicola Cazzolla , Lucia Durando , Cristina Ferrari , Massimo Mabilia , Rosella Ombrato , and Marco Daniele Parenti ----------------------------------------------------------------------- IECMD 2004, Day 7, December 7 1. IECMD 2004, paper 45 Reduced Protein Model as a Tool in the Homology Modeling Andrzej Szymoszek and Martin Zacharias 2. IECMD 2004, paper 38 On the Charge Transfer Between a Toxin and a Biosystem Utpal Sarkar , Ramakrishnan Parthasarathi , Venkatesan Subramanian , and Pratim Kumar Chattaraj 3. IECMD 2004, paper 24 Thermochemistry of Organic and Heteroorganic Species. Part XIV. Application of IR Spectra of the Unsaturated Aliphatic Molecules for Thermochemistry of Vinylic and Allylic Free Radicals D. A. Ponomarev and V. V. Takhistov 4. IECMD 2004, paper 17 Property-Based Design Methodology IV: Heterocycle Replacement R. DeWitte , E. Kolovanov , and F. Gorohov 5. IECMD 2004, paper 3 Conformations of 2-Phenyl-3-Pyridylpropenoic Acid (a-Phenyl Pyridylcinnamic Acid) Dimers A Computational Study Istvan Palinks ----------------------------------------------------------------------- IECMD 2004, Day 8, December 8 1. IECMD 2004, paper 39 Adsorption Models of Bipyrazine on Silver Colloidal Nanoparticles: a Computational Study B. Pergolese , M. Muniz-Miranda , and A. Bigotto 2. IECMD 2004, paper 11 A Theory of the Colossal Van-der-Waals Binding in Soft and Hard Condensed Matter Mladen Georgiev , Alexander Gochev , and Jai Singh 3. IECMD 2004, paper 9 A Predictive Model for Blood-Brain Barrier Penetration Xuchun Fu , Zhifang Song , and Wenquan Liang 4. IECMD 2004, paper 8 Modeling Human Neurokinin-1 Receptor Structure using the Crystal Structure of Bovine Rhodopsin Santosh A. Khedkar , Alpeshkumar K. Malde , and Evans C. Coutinho ----------------------------------------------------------------------- IECMD 2004, Day 9, December 9 1. IECMD 2004, paper 37 Use of Lanczos Tau Method to Derive Polynomial Approximate from the Addition Theorem of Slater Type Orbitals Ahmed Bouferguene and Hassan Safouhi 2. IECMD 2004, paper 7 Study of the Glass Transition Temperatures of Stereoregular PMMAs Using Different Force Fields Armand Soldera and Noureddine Metatla 3. IECMD 2004, paper 18 Numerical characterization of RNA secondary structure Jiaquan Zhan , Bo Liao , and Yusen Zhang 4. IECMD 2004, paper 31 Peptide Potential Energy Surfaces and Protein Folding Francisco Torrens ----------------------------------------------------------------------- IECMD 2004, Day 10, December 10 1. IECMD 2004, paper 4 pH-Dependent Complexation of Methacryloyloxydecyl Dihydrogen Phosphate (MDP) with Dipalmitoylphosphatidylcholine (DPPC) Liposomes: DSC and NMR Measurements Seiichiro Fujisawa , Mariko Ishihara , and Yoshinori Kadoma 2. IECMD 2004, paper 12 Molecular Volume and Density Models for Alkanes and Monoderivatives of Hydrocarbon Chenzhong Cao and Shuo Gao 3. IECMD 2004, paper 27 Qspr Evaluation of Thermodynamic Properties of Acyclic and Aromatic Compounds Pablo R. Duchowicz , Eduardo A. Castro , and Alexei N. Pankratov 4. IECMD 2004, paper 13 Finding Protein Coding Genes in the Yeast Genome Based on the Characteristic Sequences Ping-an He , Chun Li , and Jun Wang __________________________________________________ Do You Yahoo!? Tired of spam? Yahoo! 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