The Fifteenth Dubrovnik International Course & Conference on the Interfaces among Mathematics, Chemistry and Computer Sciences

June 19-24, 2000, Dubrovnik, Croatia

was held under the joint auspices of 

Inter-University Center, Dubrovnik, Croatia
Rugjer Boskovic Institute, Zagreb, Croatia
University of Zagreb, Zagreb, Croatia
University of Split, Split, Croatia
The International Society for Mathematical Chemistry
The International Society for Theoretical Chemical Physics




Monday, June 19, 2000


Morning Session: Mathematics in Art, History, and Sciences

Poster Session: Posters remained exhibited till Tuesday evening

Afternoon Session: Discrete Mathematics and Topology in Chemistry and Physics


Tuesday, June 20, 2000

Morning Session: Mathematical Chemistry and Physics

Afternoon Session: Computations and Modelling in Science and Technology


Wednesday, June 21, 2000

Morning Session: Session on Advanced Materials (organized by Zorica Crnjak-Orel, Edward C. Kirby, Stane Pejovnik, and Aleksandra Turkovic) - Part I

Poster Session: Posters remained exhibited till Thursday evening


Mali Ston Vila Koruna
Mali Ston Vila Koruna


Thursday, June 22, 2000

Morning Session: Session on Proteins, Bioinformatics, and Biocomputing (organized by Davor Juretic, Gabor Naray-Szabo, and Nenad Raos)

Afternoon Session: Courses

Pre-Dinner Talk



Friday, June 23, 2000

Morning Session: Chemical Structure and Reactivity

Poster Session: Posters remained exhibited till the end of the conference

Afternoon Session: Session on Advanced Materials (organized by Zorica Crnjak-Orel, Edward C. Kirby, Stane Pejovnik, and Aleksandra Turkovic) - Part II


Saturday, June 24, 2000

Morning Session: Session on Recent Advances in Drug Design (organized by Vesna Gabelica, Adalbert Kerber, Tom Solmajer, and Ivar Ugi)









Abramovich, A.I., Koroleva, L.I., and Michurin, A.V., Giant Magnetostriction in Sm(1-x)SrxMnO3 Perovskites - Compounds with Colossal Magnetoresistance.

Aquilanti, V., Harmonic Analysis and Discrete Polynomials: From Semiclassical Angular Momentum Theory to the Hyperquantization Algorithm.

Balinska, K.T. and Quintas, L.V., Algorithms for the Random f-Graph Process.

Balinska, K.T., Quintas, L.V., and Szymanski, J., One Edge Transformed Graphs with Bounded Degree.

Bartel, H.G., Fowler, P.W., John, P.E., Ortlepp, Th., and Sachs, H., On Spectra of Polyhedra and Hexagonal Tessalations on Torus.

Boben, M., Pisanski, T., and Gropp, H., Straight-Line Drawings of Configurations.

Bogdanov, B. and Popovska, L., Development of Topographic Molecular Descriptors: I. Topographic Connectivity and Distance Matrices.

Bren, M. and Martin Fernandez, J.A., Power Transformation of the Dissimilarity Based on the Kullback-Leibler Information Number.

Brickmann, J., (Partial order in chemistry.)

Brinkmann, G., Delgado Friedrichs, O., and Dress, A., CAGE - An Environment for the Generation of Some Classes of Molecules.

Brunet, G., Methods of Classification for Building an Object-Oriented Database.

Butina, D., Review on Computational Tools and Methods in Drug Design.

Carsky, P., Development of an Approximate Multi-Reference Coupled-Cluster Method.

Cioslowski, J. and Pernal, K., The Ground State of Harmonium.

Cioslowski, J. and Szarecka, A., Conformational Analysis of the C36H36 Spheriphane.

Crnjak Orel, Z., Novel Counter Electrode Based on Mixed Vanadium Cerium Oxides.

Cvitas, T., Dzepina, K., Kezele, N., and Klasinc, L., Analysis of Long-Term Tropospheric Ozone Data.

Diudea, M.V., Graovac, A., Betten, A., Laue, R., and Kerber, A., 4D-tori: Algebra and Enumerating Relations.

Doslic, T. and Veljan D., Secondary Structures.

Dremelj, P., Mrvar, A., and Batagelj, V., Genealogy of Ragusan Noble Families between 12th and 16th Century.

Estrada, E., The Topological Sub-Structural Molecular Design: From 2D Drug Design to 3D Characterization of Shapes.

Gaberscek, M., Sever Skapin, A., Jamnik, J., Pejovnik, S., Microimpedance Spectroscopy of Advanced Ceramics.

Graovac, A., Garcia Espeso, V., Molins Vara, J.J., Diaz Soldado, F, and Riera Parcerisas, F., Extension of the Hermann-Zinn and Merrifield-Simmons Hypermatrices to Cycle-Containing and Weighted-Edges Molecular Graphs.

Gropp, H., Configurations and Graphs -- Some Remarks on Their Relations to Chemistry.

Ilich, P.P. and Hille, R., The Chemistry in Molybdopterin Oxidoreductases: In silico Insight.

Juranic, N. and Macura, S., Accounting for Number of Participating Spins in NMR Exchange Spectroscopy.

Juretic D., Transmembrane Distribution of a-Helix Preferences and Triplets of Positive Charges in Membrane Protein Sequences.

Kaucic, V., Novak Tusar, N., and Zabukovec Logar, N., Phosphate-Based Microporous Materials.

Keseru, G., Monte Carlo Conformational Analysis: An Effective Tool in Docking Calculations.

Khapaev, M.M. and Osipov, S.G., Computer Modelling of Static and Dynamic Micromagnetic Structures.

Kirby, E.C., On Spanning Trees, Circuits and Circularity.

Kirby, E.C. and Pisanski, T., Even Toroidal Fullerenes Can be Odd.

Logar, T. and Pisanski, T., Applications of Circular-Arc Polylines.

March Slokar, Y., Zupan, J., and Majcen Le Marechal, A., Optimization of H2O2/UV Decoloration by Means of Artificial Neural Networks.

Marchand, A-P. and Ganguly, B., PART I. On the Relative Importance of O-H/pi-Interactions in 7-Norbornenols.

Marchand, A-P., Power, T.D., and Kruger, H.G., PART II. Through-Bond vs. Through-Space Transmission of Electronic Effects in an Unusual Intramolecular [2 + 2] Photo-Cyclization.

Martinis, M. and Stambuk, N., Nonlinear Dynamics in Genetics.

Matijevic, E., Science and Art of Fine Particles.

Menyhard, D.K. and Naray-Szabo, G., Electrostatic Modulation of Electron Transfer at the Active Site of Heme Peroxidases.

Merzel, F., Interpretation of the Small Angle Scattering (SAS) Data: Molecular Modeling Approach.

Naray-Szabo, G., Electrostatic Modulation of Electron Transfer in the Active Site of Heme Peroxidases.

Nikolic, S. and Trinajstic, N., On Science and Scientific Method.

Osawa, E., Fullerene and Non-Graphitizing Carbons.

Ostrovskii, V.A., Energetic Tetrazoles Synthesis, Structure and Properties.

Pejov, Lj., A Gradient-Corrected Density Functional Study of 2-Aminopyridine Self-Association Effects.

Pisanski, T. and Tucker, T.W., Growth in Products of Graphs and Distance Compatible Factors.

Pogliani, L., Randic, M., and Trinajstic, N., About One - an Inquiry about the Meanings and Uses of the Number One.

Ponec, R., Chemical Bonds from the Condition of Minimum Pair Fluctuation.

Quintas, L.V. and Szymanski, J., (f, 2)-Pseudographs.

Rajko, R. and Heberger, K., Monte Carlo Investigation of a Novel Nonparametric Variable Selection Method.

Ritala, M., Atomic Layer Deposition: Self-Limiting Growth of Thin Films via Alternate Surface Reactions.

Sachs, H., A Brief Survey of Graph Theoretic Tools for Calculating Certain Molecular Parameters.

Sawyer, J.G., Six Dimensional Modeling of the Position of Electrons and Bonding of Atoms.

Scholtzova, E., Nagy, L.T., and Putyera, K., Modeling of Non-Traditional Structures of Carbon.

Simon, I., Topology of Transmembrane Proteins.

Slanina, Z., Zhao, X., and Osawa, E., Computing Isomeric Fullerenes: A Profound Enthalpy/Entropy Interplay behind Their Relative Populations.

Solmajer, T., Structure-Based Design of Enzyme Inhibitors: Current Challenges and Future Prospects.

Stambuk, N., Cryptanalysis of the Genetic Code.

Stambuk, N. and Konjevoda, P., Prediction of Protein Folding Types by Means of Symbolic Cantor Algorithm.

Tossi, A., Biocomputing and Molecular Modelling in the Design of Anti-Infective Peptides.

Turkovic, A., Nanostructured Materials.

Ugi, I., The Product of MCRs and Their Libraries - An Important Part of Industrial Research which is not Used much at Academic Institutions.

Vancik, H., Simunic, V., Caleta, I., Makaruha, O., Mlinaric-Majerski, K., and Veljkovic, J., Nitroso Compounds as the Basis for New Concept of Supramolecular Structures.

Vanicek, J., Advanced Measurement.

Veljan, D., Dyck Path and Narayana Numbers.

Vinkovic, M., Experimental Methods of Structure Analysis in Drug Design.

Vranjes, L., Kilic, S., and Krotscheck, E., Helium Dimers and Trimers in Confined Geometry.

Wang, Y., Kohout, M., Schautz, F., and Dolg, M., Origins of the Carbanionic Carbon C-13 NMR Downfield Shift, Stability, and the Reactivity of Alpha-Lithiated Dimethyl Ether.

Weber, L., The Fractal Nature of Structure-Activity Relationships.

Zaldivar Comenges, J.N. and Abecasis, A., Chaos in MD Simulations?

Zaversnik, M. and Batagelj, V., Netbooks - Interactive Web Educational Materials.

Zeilinger, A., Quantum Inference with Fullerenes and Beyond.

Zlatic, V., Exact Solution of Falicov-Kimball Models of Electron Correlation.

Zlatic, V. and Freericks, J., Theory of YbInCu4 and Related Valence-Fluctuating Compounds.



Cioslowski, J., Course on Intraculate and Extraculate Densities.

Osawa, E., On the Shape of Fullerenes: Geometry in Chemistry.



Marchand, A.P., A Chemist's View of Things Natural and Unnatural.



Bogdanchik, E.A, Popov, E.V, Habibulina, I.V., Trifonov, R.E., and Ostrovskii, V.A., A Theoretical Study of Basicity of 1,2,4-Triazines.

Bucevic-Popovic, V., Orhanovic, S., and Pavela-Vrancic, M., Alkaline Phosphatase from E. coli – Metal Ion Dependent Conformational Changes.

Dezso, G., Balint, I., and Gyemant, I., On the Construction of Perfectly N-Representable Two-Electron Density Matrices for Energy Optimization.

Diudea, M.V., Soskic, M., Lers, N., Vikic-Topic, D., and Plavsic, D., New Topological Substituent Descriptors.

Doslic, N., Mavri, J., and Stare, J., Monitoring Laser Driven Proton Transfer by Transient Infrared Spectroscopy.

Etlinger, B. and Gracin, D., Some Properties of SiC Wide Bandgap Semiconductors.

Filipic, Z., Stana-Kleinschek, K., and Sauperl, O., Hydrophilic/Hydrophobic Characteristic of Different Cellulose Fibres Monitoring by Tensiometry.

Franciskovic-Bilinski, S., Bilinski, H., Vdovic, N., Balagurunathan, Y., and Russel Dougherty, E., Example of Granulometric Analysis of Estuarine Sediments Using Conventional Graphical Methods and Computer Random Primitive Generation.

Friedman, M., Kazazic, S., Kezele, N., Klasinc, L., and Pryor, W.A., Determination of Nitrate Radical Concentration in Air and Other Gas Mixtures.

Garcia Espeso, V., Molins Vara, J.J., Roy Lazaro B., Parcerisas, F.R., and Plavsic, D., On a New Decomposition of the Hosoya Matrix Z: Some Theoretical and Practical Aspects.

Giangaspero, A., Sandri, L., and Tossi, A., Effect of structural and physico-chemical parameters on the biological activity of linear antimicrobial peptides.

Graovac, A., García Espeso, V., Molins Vara, J.J., Diaz Soldado, F., and Parcerisas, F.R., Hosoya, Hermann-Zinn and Merrifield-Simmons Matrices and Hypermatrices.

Graovac, A., Orbanic, A., and Pisanski, T., Geometry versus Topology: Overlapping Spheres Model Corrected for Angles.

Konjevoda, P., Stambuk, N., Batinic, D., and Milosevic, D., Determination of the Calcium Oxalate Urolithiasis Risk in Children Using Paralel Algorithms Constructed with C4.5 Classifier.

Koertvelyesi, T., Heberger, K., Nagy, K., and Gorgenyi, M., Modelling of Stationary Phases in Gas Chromatography by Quantum Chemical Methods.

Koertvelyesi, T., Kiss, G., Murphy, R.F., Penke, B., and Lovas, S., Molecular Dynamics Studies on the Stabilization Effect of Intramolecular Weakly Polar Interactions in Analogs of Epidermal Growth Factor and Amyloid-ß Peptides.

Koertvelyesi, T., Toth, G., Palinko, I., Murphy, R.F., and Lovas, S., Molecular Dynamics Studies on the Stabilization Effect of Intramolecular Weakly Polar Interactions in Peptides.

Marinic, Z., Curic, M., Babic, D., Butkovic, V., and Tusek-Bozic, Lj., Mechanism of Cyclopalladation with Azobenzene Ligands.

Nikolic, S. and Raos, N., Estimation of Stability Constants of Mixed Copper(II) Aminoacidates by Using Topological Indices.

Oblak, M., Randic, M., and Solmajer, T., Quantitative Structure-Activity Relationship of Flavonoid Analogues: Inhibition of p56lck Protein Tyrosine Kinase.

Pecur, S., Michel, C., Stettmaier, K., Bors, W., and Klasinc, L., Methoxyphenols - Active Principles in Spices: Pulse Radiolysis, EPR Spectroscopy and MO Calculations.

Pecur, S., Kazazic, S., Klasinc, L., and Pryor, W.A., Proton Affinity of Peroxynitrite and Peroxynitrous Acid.

Pejova, B.B., Pejov, Lj., Najdoski, M., and Grozdanov, I., A Systematic Study of the Quantum Confinement Effects in the Nanocrystalline Chemically Deposited Metal Chalcogenide Thin Films.

Putis, S.M., Zubarev, V. Yu., Trifonov, R.E., and Ostrovskii, V.A., Basicity of 1-Methyl- and 2-Methyl-5-aryl Tetrazoles in Solutions versus Proton Affinity in the Gas Phase.

Rajko, R., Optimization of Rapid Moisture Content Determination Using Microwave Energy by Pair Correlation Method (PCM).

Sandri, L., Giangaspero, A., and Tossi, A., A consensus hydrophobicity scale for proteic and non-proteic aminoacids.

Sluban, B. and Sauperl, O., A Sensitivity Model and Repeatability of the Recipe Colour in Regard to the Position of the Target Colour.

Stambuk, N., Masic, N., Brinar, V., Stambuk, V., Rabatic, S., Marotti, T., Sverko, V., Marusic-Della Marina, B., Svoboda-Beusan, I., Mazuran, R., Karaman, K., Gagro, A., Rudolf, M., Malenica, B., Konjevoda, P., and Pokric, B., Artificial Intelligence Based Analysis of Met-Enkephalin Induced Immunomodulation in Multiple Sclerosis.

Trifonov, R.E., Gaenko, A.V., Shirinbekov, N.I., Vergizov, S.N., and Ostrovskii, V.A., Dipole Moments of 3-Amino-5-Substituted Furazans.

Vesel, A. and Zerovnik, J., Computing the Formulae for the Topological Indices of Fasciagraphs.

Vesel, A. and Zerovnik, J., On Constant Temperature “Annealing”.

Veszpremi, T. and Bajor, G., Aromaticity of the Polycyclic Aromatic Hydrocarbons.

Veszpremi, T., Matrai J., Heinicke J., and Kindermann K.M., The Structure and Aromaticity of Lithium Azaphospholide Complexes.

Veszpremi, T. and Olah, J., The Structure of Perfluoro(2,4-Dimethyl-3-Oxa-2,4-Diazapentane).

Volovodenko, A.P., Trifonov, R.E., and Ostrovskii, V.A., A Theoretical Study of Tetrazole - Azidoazomethine Isomerism.

Vukovic, S. and Graovac, A., On Application of Two Novel Wiener-Like Indices to Study Properties of Fullerenes.

Zucic, D., Juretic, D., and Jeroncic, A., GARLIC - Free, Open Source Molecular Visualization Program.




All participants are invited to submit papers which will be published as special issues of Journal of Chemical Information and Computer Sciences , Croatica Chemica Acta, and Periodicum Biologorum. Instructions to Authors for these journals could be found here (JCICS), here (CCA), and here (PB).  All contributions will be refereed. The participants are encouraged to submit manuscripts before meeting or at latest upon their arrival in Dubrovnik. Those unable to attend are invited to send their manuscripts to the organizer by mail.



All correspondence concerning the meeting should be addressed to: 

Prof. Ante Graovac
Rugjer Boskovic Institute
P. O. Box 180
HR-10002 Zagreb, Croatia
phone:+(385)-(1)-45-61-013; fax:+(385)-(1)-46-80-084;

Problems regarding the MCC web site (broken links, etc...) should be addressed to

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Last updated: June 25, 2000