Bio Chem Press  Internet Electronic Journal of Molecular Design is a refereed journal for scientific papers regarding all applications of molecular design
Home | News | Current Issue | Journal Index | IECMD 2004 | Preprint Index | Instructions for Authors | Send the Manuscript | Special Issue
 BioChemPress.com  To bookmark this site press Ctrl D
 
   Home
   News & Announcements
  Journal Info
   Current Issue
   Journal Index
   Preprint Index
   Editor
   Advisory Board
  Conference Info
   IECMD 2004
   Day 1
   Day 2
   Day 3
   Day 4
   Day 5
   Day 6
   Day 7
   Day 8
   Day 9
   Day 10
   IECMD 2003
  BioChem Links
   CoEPrA
   Support Vector Machines
  Author Info
   Instructions for Authors
   Send the Manuscript
   Special Issue
  Contact
   Editorial Office
   Subscription
   Advertising
   Copyright
  User Info
   Terms of Use
   License

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
Download the paper in PDF format

2. Reaction Rate Assessment of Multiphonon Relaxation
Mladen Georgiev and Alexander Gochev
Download the paper in PDF format

3. Conformations of 2-Phenyl-3-Pyridylpropenoic Acid (α-Phenyl Pyridylcinnamic Acid) Dimers - A Computational Study
István Pálinkó
Download the paper in PDF format

4. pH-Dependent Complexation of Methacryloyloxydecyl Dihydrogen Phosphate (MDP) with Dipalmitoylphosphatidylcholine (DPPC) Liposomes: DSC and NMR Measurements
Seiichiro Fujisawa , Mariko Ishihara , and Yoshinori Kadoma
Download the paper in PDF format

5. Theoretical Study on the Potential Energy Surface of the CH4-CO complex
Nobuaki Tanaka , Hiromasa Nishikiori , and Tsuneo Fujii
Download the paper in PDF format

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
Download the paper in PDF format

7. Study of the Glass Transition Temperatures of Stereoregular PMMAs Using Different Force Fields
Armand Soldera and Noureddine Metatla
Download the paper in PDF format

8. Modeling Human Neurokinin-1 Receptor Structure using the Crystal Structure of Bovine Rhodopsin
Santosh A. Khedkar , Alpeshkumar K. Malde , and Evans C. Coutinho
Download the paper in PDF format

9. A Predictive Model for Blood-Brain Barrier Penetration
Xuchun Fu , Zhifang Song , and Wenquan Liang
Download the paper in PDF format

10. Toxicity Analysis of Polychlorinated Dibenzofurans through Global and Local Electrophilicities
Utpal Sarkara , Ramakrishnan Parthasarathi , Venkatesan Subramanian , and Pratim Kumar Chattaraj
Download the paper in PDF format

11. A Theory of the Colossal Van-der-Waals Binding in Soft and Hard Condensed Matter
Mladen Georgiev , Alexander Gochev , and Jai Singh
Download the paper in PDF format

12. Molecular Volume and Density Models for Alkanes and Monoderivatives of Hydrocarbon
Chenzhong Cao and Shuo Gao
Download the paper in PDF format

13. Finding Protein Coding Genes in the Yeast Genome Based on the Characteristic Sequences
Ping-an He , Chun Li , and Jun Wang
Download the paper in PDF format

14. Property-Based Design Methodology I: Parameters Influencing Solubility
R. DeWitte , E. Kolovanov , and F. Gorohov
Download the paper in PDF format

15. Property-Based Design Methodology II: Assessing Elementary Substituents
R. DeWitte , E. Kolovanov , and F. Gorohov
Download the paper in PDF format

16. Property-Based Design Methodology III: Identifying Creative Substituents
R. DeWitte , E. Kolovanov , and F. Gorohov
Download the paper in PDF format

17. Property-Based Design Methodology IV: Heterocycle Replacement
R. DeWitte , E. Kolovanov , and F. Gorohov
Download the paper in PDF format

18. Numerical characterization of RNA secondary structure
Jiaquan Zhan , Bo Liao , and Yusen Zhang
Download the paper in PDF format

19. The Structure of I-(H2O)4 Cluster: Ab initio study
Masao Masamura
Download the paper in PDF format

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
Download the paper in PDF format

21. "Scaly" magnetism of carpet-like polymers of C60
Elena F. Sheka , V. A. Zayets , and I. Ya. Ginzburg
Download the paper in PDF format

22. The nano-science of C60 molecule
Elena F. Sheka
Download the paper in PDF format

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
Download the paper in PDF format

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
Download the paper in PDF format

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
Download the paper in PDF format

26. Unexpected Binding Affinity of [2.2]Paracyclophane to Cations
Antonio Frontera , Carolina Garau , David Quiñonero , Pablo Ballester , Antoni Costa , and Pere M. Deyà
Download the paper in PDF format

27. Qspr Evaluation of Thermodynamic Properties of Acyclic and Aromatic Compounds
Pablo R. Duchowicz , Eduardo A. Castro , and Alexei N. Pankratov
Download the paper in PDF format

28. Calculation of Ionization Constants of Monoprotic Weak Acids in Aqueous Solutions
Sonia E. Blanco and Ferdinando H. Ferretti
Download the paper in PDF format

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
Download the paper in PDF format

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
Download the paper in PDF format

31. Peptide Potential Energy Surfaces and Protein Folding
Francisco Torrens
Download the paper in PDF format

32. Modeling Structure Property Relationships with Kernel Recursive Least Squares
Rajshekhar , Abhijit Kulkarni , Valadi K. Jayaraman , and Bhaskar D. Kulkarni
Download the paper in PDF format

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
Download the paper in PDF format

34. Changes in Dipole Moments and Polarization of a Two-Level System with Intramolecular Coupling
José Luis Paz and Teresa Cusati
Download the paper in PDF format

35. Computational quantum chemistry study of a self-assembled Zn(II) porphyrin box
Fabio Pichierri
Download the paper in PDF format

36. Numerical Evaluation of Two-Center Overlap Integrals Over Slater-Type Orbitals and Convergence Properties
Hassan Safouhi and Ahmed Bouferguene
Download the paper in PDF format

37. Use of Lanczos Tau Method to Derive Polynomial Approximate from the Addition Theorem of Slater Type Orbitals
Ahmed Bouferguene and Hassan Safouhi
Download the paper in PDF format

38. On the Charge Transfer Between a Toxin and a Biosystem
Utpal Sarkar , Ramakrishnan Parthasarathi , Venkatesan Subramanian , and Pratim Kumar Chattaraj
Download the paper in PDF format

39. Adsorption Models of Bipyrazine on Silver Colloidal Nanoparticles: a Computational Study
B. Pergolese , M. Muniz-Miranda , and A. Bigotto
Download the paper in PDF format

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
Download the paper in PDF format

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
Download the paper in PDF format

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
Download the paper in PDF format

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
Download the paper in PDF format

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
Download the paper in PDF format

45. Reduced Protein Model as a Tool in the Homology Modeling
Andrzej Szymoszek and Martin Zacharias
Download the paper in PDF format

46. Molecular Structure and Reactive Sites of Substituted Di-(4-hydroxycoumarin)s Derived from DFT Calculations
Natasha Trendafilova and Tzvetan Mihaylov
Download the paper in PDF format

47. Renormalized Protein Folding of Cancerogenesis Proteins
Vincenzo Villani , Ciro Leonardo Pierri , and Alfonso Cascone
Download the paper in PDF format

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
Download the paper in PDF format

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
Download the paper in PDF format

50. The Infrared and Raman Spectroscopic Signals of HF, HCl, HBr and HI
Martin Grayson
Download the paper in PDF format

Home | News | Current Issue | Journal Index | IECMD 2004 | Preprint Index | Instructions for Authors | Send the Manuscript | Special Issue
Last changes: January 5, 2006 Webmaster
http://www.biochempress.com/
Copyright © 2001-2006 Ovidiu Ivanciuc