Subject: IECMD 2004 - Conference Program for December 6-10

From: IEJMD <iejmd$at$yahoo.com>
Date: Mon, 6 Dec 2004 08:31:44 -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 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 

6. IECMD 2004, paper 50
The Infrared and Raman Spectroscopic Signals of HF, HCl, HBr and HI
Martin Grayson 
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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 

5. IECMD 2004, paper 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. Honsrio , and Alberico Borges Ferreira da Silva 
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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 

5. IECMD 2004, paper 46
Molecular Structure and Reactive Sites of Substituted
 Di-(4-hydroxycoumarin)s Derived from DFT Calculations
Natasha Trendafilova and Tzvetan Mihaylov

6. IECMD 2004, paper 47
Renormalized Protein Folding of Cancerogenesis Proteins
Vincenzo Villani , Ciro Leonardo Pierri , and Alfonso Cascone 
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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 

5. IECMD 2004, paper 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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