Subject: IECMD 2004 - Conference Program

From: IEJMD <iejmd:at:yahoo.com>
Date: Wed, 24 Nov 2004 16:10:31 -0800 (PST)

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
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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 

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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 
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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 
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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 
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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 
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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 
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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 
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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 
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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 
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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 

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