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Internet Electronic Conference of Molecular Design 2003
IECMD 2003, November 23 - December 6
1. The Reduced Overall Wiener Index
Xinhua Li, Maolin Hu, and Hongping Xiao
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2. TOPS-MODE Versus DRAGON Descriptors in QSAR. 1. Skin Permeation
Maykel Perez Gonzalez and Aliuska Morales Helguera
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3. TOPS-MODE Versus DRAGON Descriptors in QSAR. 2. Chromatographic Properties
Maykel Perez Gonzalez and Aliuska Morales Helguera
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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
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5. Condensed Matrix: A Tool to Characterize DNA
Nadia L. Helal
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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
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7. A Simple Method for Characterization and Similarity Analysis of DNA Sequences
Chun Li and Jun Wang
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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
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9. A New Generalized Concept of Chemical Reactivity and Selectivity
Pratim Kumar Chattaraj and Utpal Sarkar
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10. The Effects of Substituents and Solvents on the Conformation of Benzophenones
Athena Mantas, Sonia E. Blanco, and Ferdinando H. Ferretti
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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
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12. Computational Chemical Analysis of Enantiomer Separations
of Derivatized Amino Acids in Reversed-phase
Liquid Chromatography
Toshihiko Hanai
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13. QSAR Study on Some Antirhino/Enteroviral Vinylacetylene Benzimidazoles
Shovanlal Gayen, Bikash Debnath, and Tarun Jha
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14. Inhomogeneous Sequences of Letters in DNA, Proteins and Languages
Jurgen Hauck and Klaus Mika
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15. Effect of Twist Angle on Calculated Second
Order Non Linear Responses of Novel Charge
Transfer Molecular Systems
B. A. Sriyanka Mendis and K. M. Nalin de Silva
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16. Theoretical Analysis of the Reactive Sites
of Non-steroidal Anti-inflammatory Drugs
Nora Okulik and Alicia H. Jubert
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17. Analysis of Permanent Electric Dipole Moments of Aliphatic Amines
Boris Lakard
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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
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19. Phase Transitions in 2D Ising Model with
Competing Interactions
V. O. Cheranovskii, T. O. Kuznetsova, and I. Ozkan
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20. Towards a Generic Model of Catalysis
Martin Grayson and Stefan J. Janusz
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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
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22. On the Existence of the Butterfly Isomer of
Al2H2: Ab Initio Coupled-Cluster Study
Jerzy Moc and Maria Wierzejewska
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23. Reaction Constants Derived from Activation Parameters
for the Evaluation of Substituent and Solvent Effects
Ferenc Ruff
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24. Classification of Polar and Nonpolar Aquatic
Pollutants Using Simple Descriptors. Differences
between Polarity Prediction and Narcosis Classification
Guido Sello
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25. 3D-QSAR of Protein Tyrosine Phosphatase
1B Inhibitors by Genetic Function Approximation
Sree M. Vadlamudi and Vithal M. Kulkarni
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26. Periodic Table of Carbon Nanotubes Based on the Chiral Vector
Francisco Torrens
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27. About Hydration of Mg2+: a Quantum DFT Study
Martine Adrian-Scotto, Diana Vasileva, Georges Mallet, and Dan Vasilescu
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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
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29. A Simple Algorithm to Unique Representation of
Chemical Structure - Cyclic/ Acyclic
Functionalized Non-Chiral Hydrocarbons
Yenamandra S. Prabhakar
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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
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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
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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
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33. 13C NMR Pattern Recognition of Guaiane Sesquiterpenes
Marcelo J. P. Ferreira, Francimeiry C. Oliveira, Gilberto V. Rodrigues, and Vicente P. Emerenciano
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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
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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
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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
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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
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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
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39. Tetrandrine as Host Partner in Molecular
Recognition Phenomenon. Experimental and
Theoretical Study on the Complexation of
Tetrandrine with Calcium Cation
Ioana Stanculescu, Cristina Mandravel, Francois Delattre, David Landy, Sophie Fourmentin, Patrice Woisel, and Gheorghe Surpateanu
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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
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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
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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
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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
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44. Convergence Improvement Of Two-electron
Four-center Coulomb And Exchange Integrals
Over Slater-Type Orbitals
Hassan Safouhi and Lilian Berlu
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45. Computers and Humans in the SAR Assessment of Health Hazards
Herbert S. Rosenkranz
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46. Prediction of R-H Homolytic Bond Dissociation Energies
from Gas-Phase IR Data on nCH Values
A. V. Golovin, D. A. Ponomarev, and V. V. Takhistov
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47. Synthesis, crystal structure and feasibility of intramolecular
proton transfer reaction of salicylaldazine
Md. Mijanuddin, W. S. Sheldrick, H. Mayer-Figge, Mahammad Ali, and Nitin Chattopadhyay
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48. The Interaction of Simple Adsorbates with TiNi Surfaces
S. E. Kulkova, D. V. Chudinov, S.V. Eremeev, and S. S. Kulkov
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49. Avoided Curves Crossings of the Rydberg
[(AHa+)(e-)Rydberg] (a=2-4) Radical
Jong Keun Park
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50. Calculations of Electronic Absorption Spectra and
Third-order Polarizabilities of Finite Open Single-wall
Carbon Nanotubes of (4,2) with Different Lengths
W.-D. Cheng, D.-S. Wu, X.-D. Li, Y-Z. Lan, H. Zhang, Y.-J. Gong, D.-G. Chen, and Y.-C. Zhang
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51. Quantitative Structure-Electrochemistry Relationship
Study of Some Organic Compounds Using PC-ANN and PCR
Bahram Hemmateenejad and Mojtaba Shamsipur
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52. A graphical similarity function to help ligand docking
to proteins based on the Molecular Lipophilicity Potential.
The case of the D2 dopamine receptor
Pierre-Alain Carrupt, Isabelle Raynaud, David McLoughlin, Géraldine Bouchard, Patrick Gaillard, Frédéric Billois, Patrizia Crivori, Philip G. Strange, and Bernard Testa
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53. Novel Method for Discrimination of Conserved Genes
through Numerical Characterization of DNA Sequences
Ashesh Nandy
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54. Fullerenes as Polyradicals
Elena F. Sheka
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55. Intermolecular Interaction in C60-Based
Electron Donor-Acceptor Complexes
Elena F. Sheka
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56. TUNCUR: Sequential Codes for Semiempirical Quantum-Chemical
Calculations of Tunneling Current
Valentin A. Zayets and Elena F. Sheka
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57. A Theoretical Study on the Chemopreventive Activity of Flavonoid Compounds
Agnaldo Arroio, Káthia M. Honório, Karen C. Weber, and Albérico B. F. da Silva
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58. An application of Multi-variate adaptive
regression splines (MARS) in QSRR
R. Put, D.L. Massart, and Y. Vander Heyden
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59. New quinono diaza crown ethers
Thida Win, Alex K. Machocho, Sarina Grinberg, and Shmuel Bittner
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60. A Connection between Shcherbak's arithmetical and
Yang's 28-gon polyhedral "views" of the genetic code
Tidjani Négadi
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61. A Density Functional and Molecular Orbital Study of the Physical
Processes of the Conformational Isomerism of Methylamine,
H3C-NH2 Molecule
Dulal C. Ghosh
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62. An Ant Colony Optimization Algorithm Classifier System for Bacterial Growth
P. S. Shelokar, V. K. Jayaraman, and B. D. Kulkarni
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63. Which is the Dynamics of Stretched Biomolecular Chains?
Vincenzo Villani
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64. Electrical Properties of Lipid Membrane - Role of Bathing Solution
D. Ghosh, S. Manna, S. De, R. Basu, and P. Nandy
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65. A Lattice-Theoretical Shape Concept
Imre Bálint and András Kocsor
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66. Evaluation of Several Natural and Synthetic Antioxidants by the Induction Period Method
Seiichiro Fujisawa and Yoshinori Kadoma
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