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Issue 1 (January 2004) pages 1-34

P. Kolandaivel ^a,* and R. Kanakaraju ^b
aDepartment of Physics, Bharathiar University, Coimbatore-641046, India. Fax: +91-422-2422387. E-mail: [email protected]
^bDepartment of Physics, Nallamuthu Gounder Mahalingam College, Pollachi-642 001, India.
*Author to whom correspondence should be addressed.
Structure, Stability and Interaction Studies on Schiff Base Analogue Systems
Int. J. Mol. Sci. 2004, 5, 1-12 (PDF format 266 K)

Li Shenghua*, Yang He and Jin Yuansheng
State Key Laboratory of Tribology, Tsinghua University, Beijing 100084, P.R. China
Tel.: +86 (10) 62772509, Fax: +86 (10) 62784691, E-mail: [email protected]
URL: http://www.pim.tsinghua.edu.cn/sklt/sklt.html
*Author to whom correspondence should be addressed.
Lubrication Chemistry Viewed from DFT-Based Concepts and Electronic Structural Principles
Int. J. Mol. Sci. 2004, 5, 13-34 (PDF format 269 K)

Issue 2 (February 2004) pages 35-74

Special Issue: Proceedings of the 9th Electronic Computational Chemistry Conference. Part I.
Guet Editors: Robert Q. Topper and Olga Dmitrenko

Robert Q. Topper^1* and Olga Dmitrenko^2
1Department of Chemistry, Medical Technology and Physics, Monmouth University, West Long Branch, NJ 07764-1898 USA, Tel.:(732) 571-4418, Fax: (732) 263-5213, E-mail: [email protected], URL: http://www.monmouth.edu/~rtopper
²Department of Chemistry and Biochemistry, University of Delaware, DE 19716 USA, E-mail: [email protected]
*Author to whom correspondence should be addressed.
Editorial: Proceedings of the 9th Electronic Computational Chemistry Conference
Int. J. Mol. Sci. 2004, 5, 35-36 (PDF format 118 K)

Mire Zloh^1* and Simon Gibbons^2
1 University of London School of Pharmacy, Department of Pharmaceutical and Biological Chemistry, 29-39 Brunswick Square, London WC1N 1AX, UK Tel: + 44 (0) 20 7753 5879, Fax: +44 (0) 20 7753 5964, E-mail: [email protected], URL: http://www.ulsop.ac.uk/depts/pharmchem/zloh.html
² University of London School of Pharmacy, Centre for Pharmacognosy and Phytotherapy, 29-39 Brunswick Square, London WC1N 1AX, UK Tel: + 44 (0) 20 7753 5913, E-mail: [email protected], URL: http://www.ulsop.ac.uk/depts/cog-pages/sg.html
^* Author to whom correspondence should be addressed.
Molecular Similarity of MDR Inhibitors
Int. J. Mol. Sci. 2004, 5, 37-47 (PDF format 863 K)

Latifa Douali,^1* Didier Villemin² and Driss Cherqaoui^1
1Departement de Chimie, Faculte des Sciences Semlalia BP 2390 Universite Cadi Ayyad, Marrakech, Morocco. Tel: (+212) 44 43 46 49 ; Fax : (+212) 44 43 74 08; E-mail: [email protected]; [email protected]
²Ecole Nationale Superieure d'Ingenieurs (E.N.S.I.) I. S. M. R. A., LCMT, UMR CNRS n° 6507, 6 boulevard Marechal Juin, 14050 Caen Cedex, France.
^*Author to whom correspondence should be addressed.
Exploring QSAR of Non-Nucleoside Reverse Transcriptase Inhibitors by Neural Networks: TIBO Derivatives
Int. J. Mol. Sci. 2004, 5, 48-55 (PDF format 224 K)

Adam Fedorowicz,¹ Lingyi Zheng,² Harshinder Singh^1,2 and Eugene Demchuk^1,3
1 National Institute for Occupational Safety and Health, Morgantown, WV. E-mail: [email protected]
² Department of Statistics, West Virginia University, Morgantown, WV.
³ School of Pharmacy, West Virginia University, Morgantown, WV.
QSAR Study of Skin Sensitization Using Local Lymph Node Assay Data
Int. J. Mol. Sci. 2004, 5, 56-66 (PDF format 201 K)

Stephen D. Williams^1* and Emily E. Edwards^2
1 Department of Chemistry, Appalachian State University, Boone, NC 28608, USA
² Chemical Physics Program, University of Maryland, College Park, MD 20742, USA. Tel.: 828-262-2965, Fax: 828-262-6558, E-mail: [email protected]
^* Author to whom correspondence should be addressed.
Scalar Relativistic Study of the Structure of Rhodium Acetate
Int. J. Mol. Sci. 2004, 5, 67-74 (PDF format 201 K)

Special Issue: Proceedings of the 9th Electronic Computational Chemistry Conference. Part II
Guet Editors: Robert Q. Topper and Olga Dmitrenko

Ansuman Lahiri ^1,*, Jozef Uli ² and Aatto Laaksonen ^3
1 Department of Biophysics, Molecular Biology & Genetics, University of Calcutta, 92 APC Road, Kolkata 700009, India. [email protected]
² Department of Biophysics, University of P. J. Safarik, Jesenna 5, 04S 54 Kosice, Slovak Republic.
³ Physical Chemistry Division, Arrhenius Laboratory, Stockholm University, S 106 91, Stockholm,Sweden.
*Author to whom correspondence should be addressed.
Theoretical Analysis of the Excited State Properties of Wybutine: A Natural Probe for Transfer RNA Dynamics
Int. J. Mol. Sci. 2004, 5, 75-83 (PDF Format, 130 K)

G. Suryanarayanan, P.A. Keifer, G. Wang, L. Kinarsky, M.A. Hollingsworth and S. Sherman*
Eppley Institute for Research in Cancer and Allied Diseases, University of Nebraska Medical Center, Omaha, NE, 68198-6805, USA.
*Author to whom correspondence should be addressed.[email protected]
NMR-based Structural Studies of the Glycosylated MUC1 Tandem Repeat Peptide
Int. J. Mol. Sci. 2004, 5, 84-92 (PDF Format, 314 K)

Gianluca Croce ¹, Aldo Arrais ¹ , Eliano Diana ², Bartolomeo Civalleri ², Davide Viterbo1 ¹ and Marco Milanesio ^1,*
1 Dipartimento di Scienze e Tecnologie Avanzate, Università del Piemonte Orientale, Corso Borsalino 54, I-15100 Alessandria, Italy. URL: http://www.mfn.unipmn.it/~marcomi
*Author to whom correspondence should be addressed. [email protected]
² Dipartimento di Chimica I.F.M., Università di Torino, Via P. Giuria 7, I-10125, Torino, Italy
The Interpretation of the Short Range Disorder in the Fluorene-TCNE Crystal Structure
Int. J. Mol. Sci. 2004, 5,93-100 (PDF Format, 163 K)

Frederick R. Bennett^1*, Peter Crew and Jennifer K. Muller
Nabalco Pty Ltd, P.O. Box 21, Nhulunbuy, Northern Territory, 0881, Australia
¹ Present address: CSIRO Minerals, PO Box 90, Bentley, Western Australia, 6982, Australia
*Author to whom correspondence should be addressed. [email protected]
A GMDH Approach to Modelling Gibbsite Solubility in Bayer Process Liquors
Int. J. Mol. Sci. 2004, 5, 101-109 (PDF Format, 154 K)

Regular Papers

Frédéric Haitayan and Francis F. Muguet ^*
Laboratoire de Mathématiques Appliquées (L.M.A) E.N.S.Techniques Avancées, 32 Boulevard Victor 75739 PARIS Cedex, France
URL: http://www.ensta.fr/~muguet
*Author to whom correspondence should be addressed. [email protected]
Ab initio study of alkyl-oxonium cations C_nH_2n+1OH₂⁺,n=1,2,3,4
Int. J. Mol. Sci. 2004, 5, 110-118 (PDF Format, 159 K) ( html Format, )

A. Rubinstein, L. Kinarsky and S. Sherman ^*
Eppley Institute for Research in Cancer and Allied Diseases, University of Nebraska Medical Center, Omaha, NE 68198-6805, U.S.A.
*Author to whom correspondence should be addressed. [email protected]
Molecular dynamics simulations of the O-glycosylated 21-residue MUCI Peptides
Int. J. Mol. Sci. 2004, 5, 119-128 (PDF Format, 559 K)

Special Issue: Proceedings of the Workshop on Modeling Interaction in Biomolecules,
15- 20 September 2003
Editors:  J. Burda and W.A. Sokalski

Jaroslav Burda,Jerzy Leszczynski and W. Andrzej Sokalski
Preface
Int. J. Mol. Sci. 2004, 5, 129 (PDF Format, 26 K)

Yuguang Ma and Peter Politzer^*
Department of Chemistry University of New Orleans, New Orleans, LA 70148
*Author to whom correspondence should be addressed. [email protected]
Electronic Density Approaches to the Energetics of Noncovalent Interactions
Int. J. Mol. Sci. 2004, 5, 130-140 (PDF Format, 81 K)

Edyta Dyguda, Borys Szefczyk and W. Andrzej Sokalski^*
Molecular Modeling Laboratory, Institute of Physical and Theoretical Chemistry Wroclaw University of Technology, Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland
*Author to whom correspondence should be addressed. [email protected]
The Mechanism of Phosphoryl Transfer Reaction and the Role of Active Site Residues on the Basis of Ribokinase-Like Kinases
Int. J. Mol. Sci. 2004, 5, 141-153 (PDF Format, 924 K)

Radka Svobodová Vareková ¹, Jaroslav Koca ^1,* and Chang-Guo Zhan^2
1 National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlárská 2, 61137 Brno, Czech Republic
² Division of Pharmaceutical Sciences, College of Pharmacy, University of Kentucky, 907 Rose Street, Room 501B, Lexington, KY 40536, USA
URL: http://www.chemi.muni.cz/~jkoca
*Author to whom correspondence should be addressed. [email protected]
Complexity and Convergence of Electrostatic and van der Waals Energies within PME and Cutoff Methods
Int. J. Mol. Sci. 2004, 5, 154-173 (PDF Format, 233 K)

Goran A. Bogdanovic ¹, Vesna Medakovic ², Milos K. Milcic ² and Snezana D. Zaric ^2*
1 Vinca Institute of Nuclear Sciences, Laboratory of Theoretical Physics and Condensed Matter Physics, 11001, Belgrade, P. O. Box 522, Serbia and Montenegro
² Department of Chemistry, Studentski trg 16, 11000 Belgrade, Serbia and Montenegro
*Author to whom correspondence should be addressed. [email protected]
Intramolecular C-H···π Interactions in Metal-Porphyrin Complexes
Int. J. Mol. Sci. 2004, 5, 174-185 (PDF Format, 339 K)

Pawel Kedzierski ^1,*, Pawel Wielgus ¹, Adrian Sikora ¹, W. Andrzej Sokalski ¹ and Jerzy Leszczynski ^2
1 Molecular Modeling Laboratory, Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, ul. Wyb. Wyspianskiego 27, 50-370 Wroclaw, Poland,tel. +48 71 320 3200, fax +48 71 320 3364
² Dept. of Chemistry, Jackson State University, USA
*Author to whom correspondence should be addressed. [email protected]
Visualization of the Differential Transition State Stabilization within the Active Site Environment
Int. J. Mol. Sci. 2004, 5, 186-195 (PDF Format, 635 K)

Josef Seda, Jaroslav V. Burda*, Veronika Brazdova and Vojtech Kapsa
Department of Chemical Physics and Optics, Faculty of Mathematics and Physics,
Charles University, Ke Karlovu 3, 121 16 Prague 2, Czech Republic
*Author to whom correspondence should be addressed. [email protected]
Estimation of Electron Spectra Transitions of Free-Based Porphin and Mg-Porphin Using Various Quantum Chemical Approaches
Int. J. Mol. Sci. 2004, 5, 196-213 (PDF Format, 751 K)

Rudolf Zahradník
J. Heyrovský Institute of Physical Chemistry, Academy of Sciences of the Czech Republic.
Dolejikova 3, 182 23 Prague 8, Czech Republic. [email protected]
Banquet Address: Interactions between physics and biodisciplines within the framework of molecular sciences
Int. J. Mol. Sci. 2004, 5, 214-223 (PDF Format, 71 K)

Marta Łabuda ^1,2, Y. Suzanne Tergiman ¹, Marie-Christine Bacchus-Monatbonel ^1,* and Jozef E. Sienciewicz ^2
1 Laboratoire de Spectrométrie Ionique et Moléculaire, UMR 5579, CNRS et Université  Lyon I, 43 Bd. du 11 Novembre 1918, 69622 Villeurbanne Cedex, France.
² Department of Theoretical Physics and Mathematical Methods, Gdańsk University of
Technology, ul. Narutowicza 11/12, Pl-80-952 Gdańsk, Poland.
* Author to whom correspondence should be addressed. [email protected]
State Selective Electron Capture in the Collision of S3+ Ions in Atomic Hydrogen and Helium
Int. J. Mol. Sci. 2004, 5, 265-275 (PDF Format, 455 K)

Yovani Marrero Ponce ^1,2,*, Delvin Nodarse ¹, Humberto González Díaz ^2,3, Ronal Ramos de Armas ², Vicente Ramos Zaldivar ⁴, Francisco Torrens ⁵ and Eduardo A.
Castro ⁶

¹  Department of Pharmacy, Faculty of Chemical-Pharmacy. Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba.

²  Department of Drug Design, Chemical Bioactive Center. Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba.

³  Department of Organic Chemistry, Faculty of Pharmacy, University of Santiago de Compostela, 15706, Spain.

⁴  Faculty of Informatics. University of Cienfuegos, Cienfuegos, Cuba.

⁵  Institut Universitari de Ciència Molecular, Universitat de València, Dr. Moliner 50, E-46100 Burjassot (València), Spain.

⁶  INIFTA, División Química Teórica, Suc.4, C.C. 16, La Plata 1900, Buenos Aires, Argentina.
* Author to whom correspondence should be addressed. [email protected] or [email protected]
Nucleic Acid Quadratic Indices of the "Macromolecular Graph's Nucelotides Adjacency Matrix. Modeling of Footprints after the Interaction of Paromomycin with the HIV-1 Ψ-RNA Packaging Region
Int. J. Mol. Sci. 2004, 5, 276-293 (PDF Format, 347 K)

Patricia E. Allegretti ¹, María de las Mercedes Sciavoni ¹, María Susana Cortizo ², Eduardo A. Castro ^3,* and Jorge J.P. Furlong ¹ 
1 Laboratorio de Estudio de Compuestos Orgánicos (LADECOR), División Química Orgánica, Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, (1900) La Plata, Buenos Aires, Argentina.
2 Instituto de Investigaciones Físico-Químicas, Teóricas y Aplicadas (INIFTA), Facultad de Ciencias Exactas, Universidad Nacional de La Plata, (1900) La Plata, Buenos Aires, Argentina.
3 INIFTA (UNLP-CONICET), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, Suc.4, C.C. 16, (1900) La Plata, Buenos Aires, Argentina.
* Author to whom correspondence should be addressed. [email protected]
Enol and Enethiol Occurence for Some Ketones and Thioketones. Mass Spectrometry and Theoretical Calculations
Int. J. Mol. Sci. 2004, 5, 294-300 (PDF Format, 155 K)

Dominique Dehareng ^* and George Dive  
Centre d'Ingéniérie des protéines, Institut de Chimie B6a, Sart Tilman, B4000, Liège, Belgium.
* Author to whom correspondence should be addressed. [email protected]
Vertical Ionization Energies of α-L-Amino Acids as a Function of their Conformation: an Ab Initio Study
Int. J. Mol. Sci. 2004, 5, 301-332 (PDF Format, 319 K)

W. Even ¹, J. Smith ², M.W. Roth ^3,* and H.A. Schuessler ^4
1 Present address: Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA  70803-4001, U.S.A.
² Present address: Department of Aeronautics and Astronautics Engineering, Purdue University, West Lafayette, IN  47907, U.S.A.
³ Department of Physics, University of Northern Iowa, Cedar Falls, IA 50614, U.S.A.
⁴ Department of Physics, Texas A&M University, College Station, TX  77843-4242, U.S.A.
* Author to whom correspondence should be addressed: [email protected]
Calculated Electronic Behavior and Spectrum of Mg+@C₆₀ Using a Simple Jellium-shell Model
Int. J. Mol. Sci. 2004, 5, 333-346 (PDF Format, 267 K)

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International Journal of Molecular Sciences (ISSN 1422-0067)
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