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Internet Electronic Conference of Molecular Design 2004
IECMD 2004, November 29 - December 12

Day 1 - November 29Day 2 - November 30
Day 3 - December 1Day 4 - December 2
Day 5 - December 3Day 6 - December 6
Day 7 - December 7Day 8 - December 8
Day 9 - December 9Day 10 - December 10

1. A QSAR Approach to Physico-Chemical Data for Organophosphates with Special Focus on Known and Potential Nerve Agents
Lars Carlsen
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2. Reaction Rate Assessment of Multiphonon Relaxation
Mladen Georgiev and Alexander Gochev
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3. Conformations of 2-Phenyl-3-Pyridylpropenoic Acid (α-Phenyl Pyridylcinnamic Acid) Dimers - A Computational Study
István Pálinkó
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4. pH-Dependent Complexation of Methacryloyloxydecyl Dihydrogen Phosphate (MDP) with Dipalmitoylphosphatidylcholine (DPPC) Liposomes: DSC and NMR Measurements
Seiichiro Fujisawa , Mariko Ishihara , and Yoshinori Kadoma
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5. Theoretical Study on the Potential Energy Surface of the CH4-CO complex
Nobuaki Tanaka , Hiromasa Nishikiori , and Tsuneo Fujii
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6. A Recalculation of Quantitative Structure Chromatographic Retention Time Relationships on Natural Phenols and Sterols Found in Olive Oil
Francisco Hueso-Ureña , Nuria Illán Cabeza , Sonia B. Jiménez-Pulido , Miguel N. Moreno-Carretero , and José M. Martínez-Martos
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7. Study of the Glass Transition Temperatures of Stereoregular PMMAs Using Different Force Fields
Armand Soldera and Noureddine Metatla
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8. Modeling Human Neurokinin-1 Receptor Structure using the Crystal Structure of Bovine Rhodopsin
Santosh A. Khedkar , Alpeshkumar K. Malde , and Evans C. Coutinho
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9. A Predictive Model for Blood-Brain Barrier Penetration
Xuchun Fu , Zhifang Song , and Wenquan Liang
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10. Toxicity Analysis of Polychlorinated Dibenzofurans through Global and Local Electrophilicities
Utpal Sarkara , Ramakrishnan Parthasarathi , Venkatesan Subramanian , and Pratim Kumar Chattaraj
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11. A Theory of the Colossal Van-der-Waals Binding in Soft and Hard Condensed Matter
Mladen Georgiev , Alexander Gochev , and Jai Singh
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12. Molecular Volume and Density Models for Alkanes and Monoderivatives of Hydrocarbon
Chenzhong Cao and Shuo Gao
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13. Finding Protein Coding Genes in the Yeast Genome Based on the Characteristic Sequences
Ping-an He , Chun Li , and Jun Wang
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14. Property-Based Design Methodology I: Parameters Influencing Solubility
R. DeWitte , E. Kolovanov , and F. Gorohov
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15. Property-Based Design Methodology II: Assessing Elementary Substituents
R. DeWitte , E. Kolovanov , and F. Gorohov
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16. Property-Based Design Methodology III: Identifying Creative Substituents
R. DeWitte , E. Kolovanov , and F. Gorohov
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17. Property-Based Design Methodology IV: Heterocycle Replacement
R. DeWitte , E. Kolovanov , and F. Gorohov
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18. Numerical characterization of RNA secondary structure
Jiaquan Zhan , Bo Liao , and Yusen Zhang
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19. The Structure of I-(H2O)4 Cluster: Ab initio study
Masao Masamura
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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
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21. "Scaly" magnetism of carpet-like polymers of C60
Elena F. Sheka , V. A. Zayets , and I. Ya. Ginzburg
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22. The nano-science of C60 molecule
Elena F. Sheka
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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
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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
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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
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26. Unexpected Binding Affinity of [2.2]Paracyclophane to Cations
Antonio Frontera , Carolina Garau , David Quiñonero , Pablo Ballester , Antoni Costa , and Pere M. Deyà
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27. Qspr Evaluation of Thermodynamic Properties of Acyclic and Aromatic Compounds
Pablo R. Duchowicz , Eduardo A. Castro , and Alexei N. Pankratov
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28. Calculation of Ionization Constants of Monoprotic Weak Acids in Aqueous Solutions
Sonia E. Blanco and Ferdinando H. Ferretti
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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
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30. Chromatographic Estimation of Apparent Acid Dissociation Constants (pKa) in Physiological Resembling Conditions. A Case Study: Ionisable Non-Steroidal Anti-Inflammatory Drugs
Juan José Martínez-Pla , Laura Escuder-Gilabert , Salvador Sagrado , Rosa María Villanueva-Camañas , and María José Medina-Hernández
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31. Peptide Potential Energy Surfaces and Protein Folding
Francisco Torrens
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32. Modeling Structure Property Relationships with Kernel Recursive Least Squares
Rajshekhar , Abhijit Kulkarni , Valadi K. Jayaraman , and Bhaskar D. Kulkarni
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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
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34. Changes in Dipole Moments and Polarization of a Two-Level System with Intramolecular Coupling
José Luis Paz and Teresa Cusati
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35. Computational quantum chemistry study of a self-assembled Zn(II) porphyrin box
Fabio Pichierri
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36. Numerical Evaluation of Two-Center Overlap Integrals Over Slater-Type Orbitals and Convergence Properties
Hassan Safouhi and Ahmed Bouferguene
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37. Use of Lanczos Tau Method to Derive Polynomial Approximate from the Addition Theorem of Slater Type Orbitals
Ahmed Bouferguene and Hassan Safouhi
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38. On the Charge Transfer Between a Toxin and a Biosystem
Utpal Sarkar , Ramakrishnan Parthasarathi , Venkatesan Subramanian , and Pratim Kumar Chattaraj
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39. Adsorption Models of Bipyrazine on Silver Colloidal Nanoparticles: a Computational Study
B. Pergolese , M. Muniz-Miranda , and A. Bigotto
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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
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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
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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
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43. On the Inclusion Ability of a Fluorinated Fluorescent Indolizine β-Cyclodextrin Sensor towards Volatile Organic Compounds
David Landy , Georgiana G. Surpateanu , Sophie Fourmentin , Philippe Blach , Pirouz Shirali , Patrick Decock , and Gheorghe Surpateanu
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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
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45. Reduced Protein Model as a Tool in the Homology Modeling
Andrzej Szymoszek and Martin Zacharias
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46. Molecular Structure and Reactive Sites of Substituted Di-(4-hydroxycoumarin)s Derived from DFT Calculations
Natasha Trendafilova and Tzvetan Mihaylov
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47. Renormalized Protein Folding of Cancerogenesis Proteins
Vincenzo Villani , Ciro Leonardo Pierri , and Alfonso Cascone
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48. 1,5-N,N'-Disubstituted-2-(Substituted Benzenesulphonyl)-Glutamamide Analogues as Anticancer agents – part 3: Synthesis, Biological Screening and QSAR Study
Shovanlal Gayen , Bikash Debnath , Soma Samanta , Balaram Ghosh , Anindya Basu , and Tarun Jha
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49. A Multivariate Study on the Inhibition of the Xanthine Oxidase by Phenylpyrazole Compounds
S. L. da Silva , S. Marangoni , K. C. Weber , P. Homem-de-Mello , K. M. Honório , and Alberico Borges Ferreira da Silva
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50. The Infrared and Raman Spectroscopic Signals of HF, HCl, HBr and HI
Martin Grayson
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