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