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Internet Electronic Journal of Molecular Design

ISSN: 1538--6414
Publisher: BioChem Press


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The Effects of Substituents and Solvents on the Conformation of Benzophenones

Author(s): Athena Mantas | Sonia E. Blanco | Ferdinando H. Ferretti
Volume: 3
Issue: 7
Year: 2004
About the Hydration of Mg++: A Quantum DFT Study

Author(s): Martine Adrian-Scotto | Diana Vasileva | Georges Mallet | Dan Vasilescu
Volume: 3
Issue: 7
Year: 2004
Which is the Dynamics of Stretched Biomolecular Chains?

Author(s): Vincenzo Villani
Volume: 3
Issue: 7
Year: 2004
Identifying the Largest Common Substructure of RNA Structures

Author(s): Bo Liao | Tian-ming Wang
Volume: 3
Issue: 6
Year: 2004
Molecular Modeling of c2h2 Zinc Finger Mutation of Putative Human Transcription Factor SALL4

Author(s): Vladimír Frecer | Jan Miertus | Wiktor Borozdin | Jürgen Kohlhase | Antonio Amoroso | Stanislav Miertus
Volume: 3
Issue: 6
Year: 2004
The Branching Number of a Molecular Graph

Author(s): Qian-Nan Hu | Yi-Zeng Liang
Volume: 3
Issue: 6
Year: 2004
A Density Functional Theory Study on the Role of Electronic Properties in the Antioxidant Activity of the Ajoene Molecule

Author(s): Agnaldo Arroio | Káthia M. Honório | Paula Homem-de-Mello | Karen C. Weber | Albérico B. F. da Silva
Volume: 3
Issue: 6
Year: 2004
Quantitative Structure-Electrochemistry Relationship Study of Some Organic Compounds Using PC-ANN and PCR

Author(s): Bahram Hemmateenejad | Mojtaba Shamsipur
Volume: 3
Issue: 6
Year: 2004
η5- and η6-Coordinations Revisited: An ELF Study of Ferrocene and Dibenzenechromium

Author(s): Gilles Frison | Alain Sevin
Volume: 3
Issue: 5
Year: 2004
A New Perturbation-Theoretic Approach to the Rovibronic Transition Matrix Elements of Diatomics

Author(s): Mahmoud Korek | Bassam Hamdoun
Volume: 3
Issue: 5
Year: 2004
A Surface-Based DNA Computing for the Simple 0-1 Programming Problem

Author(s): Zhi-xiang Yin | Jia-xiu Zhang | Jin Xu
Volume: 3
Issue: 5
Year: 2004
Computer-Aided Synthesis of Dimerized Eugenol

Author(s): Seiichiro Fujisawa | Mariko Ishihara | Ichiro Yokoe
Volume: 3
Issue: 5
Year: 2004
Phase Transitions in 2D Ising Model with Competing Interactions

Author(s): Vladyslav O. Cheranovskii | Tatyana O. Kuznetsova | Ilker Ozkan
Volume: 3
Issue: 5
Year: 2004
Topological Aspects Beyond the Hückel Theory

Author(s): István László
Volume: 3
Issue: 4
Year: 2004
QSAR with Constitutional Descriptors for the Herbicidal Properties of Fluorovinyloxyacetamides

Author(s): Maykel Pérez González | Aliuska Morales Helguera | Ricardo Medina | Reinaldo Molina Ruiz
Volume: 3
Issue: 4
Year: 2004
Tautomerism and Non-planarity of the Amino Group in 4(7)-Aminobenzimidazole: A Theoretical and Matrix-isolation FT-IR Study

Author(s): Linda Houben | Riet Ramaekers | Ludwik Adamowicz | Guido Maes
Volume: 3
Issue: 4
Year: 2004
Modifications in the Maximal Intensity of Four-Wave Mixing Signal under the Changes of Vibronic Coupling Conditions

Author(s): José Luis Paz | Teresa Cusati | Antonio J. Hernández
Volume: 3
Issue: 4
Year: 2004
Structure of Radical Cationic Hydrocarbon C3H52+•

Author(s): Iris A. Howard | Norman H. March | Christian Van Alsenoy
Volume: 3
Issue: 3
Year: 2004
New Diversity Criterion and Database Compression Method

Author(s): Bing Liu | Aijun Lu | Lei Zhang | Haibo Liu | Zhenming Liu | Jiaju Zhou
Volume: 3
Issue: 3
Year: 2004
Structure-Activity Relationships using Locally Linear Embedding Assisted bySupport Vector and Lazy Learning Regressors

Author(s): Rakesh Kumar | Abhijit Kulkarni | Valadi K. Jayaraman | Bhaskar D. Kulkarni
Volume: 3
Issue: 3
Year: 2004
Structure of β-Artelinic Acid Clarified Using NMR Analysis, Molecular Modeling and Cyclic Voltammetry, and Comparison with α-Artelinic Acid and β-Arteether

Author(s): Apurba K. Bhattacharjee | David J. Skanchy | Rickey P. Hicks | Keith A. Carvalho | Gwendolyn N. Chmurny | John R. Klose | John P. Scovill
Volume: 3
Issue: 2
Year: 2004
Chinese Postman Problem Using Molecular Programming

Author(s): Zhi-xiang Yin | Jin Xu
Volume: 3
Issue: 2
Year: 2004
Electronic Structure of Some Antiviral Compounds

Author(s): Madalin G. Giambasu | Carmen C. Diaconu | Mihaela Hillebrand
Volume: 3
Issue: 2
Year: 2004
Low-Lying Transition-Allowed States of Tube-Like Fullerenes C60+10n

Author(s): Yasushi Nomura | Hiroya Fujita | Susumu Narita | Tai-ichi Shibuya
Volume: 3
Issue: 1
Year: 2004
Structure and Dipole Moment of Catechol in Hydroxylic Solvents

Author(s): Roxana A. Rudyk | María A. A. Molina | María I. Gómez | Sonia E. Blanco | Ferdinando H. Ferretti
Volume: 3
Issue: 1
Year: 2004
Quantum Chemical Calculations for Protonated Rhodopsin and Considerations on the Transduction Process in the Retina

Author(s): Melissa Fabíola S. Pinto | Milan Trsic
Volume: 3
Issue: 1
Year: 2004
Interconversion of Singlet Indium Subhydride Isomers: Theoretical Study

Author(s): Jerzy Moc | Maria Wierzejewska
Volume: 3
Issue: 1
Year: 2004
Ab initio MR-CI Investigation of Linear HC5H+ and HC7H+

Author(s): Max Muhlhauser | Jan Haubrich | Giannis Mpourmpakis | Andreas Mavrandonakis | George E. Froudakis
Volume: 2
Issue: 9
Year: 2003
Exploring the Folding Pathways of Proteins through Energy Landscape Sampling: Application to Alzheimer's β-Amyloid Peptide

Author(s): Sebastien Santini | Guanghong Wei | Normand Mousseau | Philippe Derreumaux
Volume: 2
Issue: 9
Year: 2003
Eigenvalues of the Bond Adjacency Matrix Extended to Application in Physicochemical Properties of Alkanes

Author(s): Chenzhong Cao | Lihui Jiang | Hua Yuan
Volume: 2
Issue: 9
Year: 2003
Artificial Neural Network Method for Predicting Protein Coding Genes in the Yeast Genome

Author(s): Chun Li | Ping-an He | Jun Wang
Volume: 2
Issue: 8
Year: 2003
Principal Component Analysis of New Structural Parameters for Fullerenes

Author(s): Francisco Torrens
Volume: 2
Issue: 8
Year: 2003
QSAR Study on Some Substituted Glutamine Analogs as Anticancer Agents

Author(s): Tarun Jha | Bikash Debnath | Soma Samanta | Arun Uday De
Volume: 2
Issue: 8
Year: 2003
Three-Dimensional Molecular Field Analyses of Agonists for Tyramine Receptor which Inhibit Sex-Pheromone Production in Plodia interpunctella

Author(s): Akinori Hirashima | Tomohiko Eiraku | Eiichi Kuwano | Morifusa Eto
Volume: 2
Issue: 8
Year: 2003
Computational Studies of Electronic Properties of ZrS2 Nanotubes

Author(s): Victoria V. Ivanovskaya | Andrei N. Enyashin | Nadezhda I. Medvedeva | Yurii N. Makurin | Alexander L. Ivanovskii
Volume: 2
Issue: 8
Year: 2003
Kinetic Instability of Neutral and Charged Fullerenes with Four-Membered Rings

Author(s): Jun-ichi Aihara
Volume: 2
Issue: 7
Year: 2003
QSPR with TAU Indices: Water Solubility of Diverse Functional Acyclic Compounds

Author(s): Kunal Roy | Achintya Saha
Volume: 2
Issue: 7
Year: 2003
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