The Seventeenth International Course & Conference on the Interfaces among Mathematics, Chemistry & Computer Sciences

 

June 24-29, 2002, Dubrovnik, Croatia

was dedicated to the 70th birthday of Professor Milan Randic and to the 65th birthday of Professor Nenad Trinajstic, pioneers of chemical graph theory, and was held under the joint auspices of

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




   



LIST OF LECTURES, POSTERS AND COURSES



 

LECTURES

Ali Reza Ashrafi, Masood Hamadanian
The Full Non-Rigid Group Theory for Tetraamino Platinum(II)

Gil Benkoe
A Toy Model of Chemical Reaction Networks

Faton M. Berisha, Muharrem Q. Berisha
Applying an Euler Type Transformation for Accelerating Convergence of Trigonometric Series

Stanislav Franciskovic-Bilinski, Halka Bilinski, Neda Vdovic, Yoganand Balagurunathan, Edward R. Dougherty
Application of Image-Based Granulometry to Siliceous and Calcareous Estuarine and Marine Sediments

Tuerker Biyikoglu
Nodal Domains of Graphs

Horst Boegel, Gerd Mueller, Robert Spiske, and Thurid Moenke
WEB-Based Computing for Online Learning Chemistry

Branko Borstnik, Danilo Pumpernik
Do Mutational Events Exhibit the Principle of Detailed Balance?

Andrej Brodnik, Ante Graovac, Andreas Nilsson, Tomaz Pisanski
Application of Resource Allocation Problem to the Analysis of Spectra

Nediljko Budisa
Expanding the Genetic Code

Darko Butina, Joelle Gola
Modelling Aqueous Solubility

Mircea V. Diudea, Silviu T. Balaban, Miljenko Primorac, Ante Graovac
Energetics And Topology Of Polyhex Nanotubes

Tomislav Doslic
An Improved Lower Bound of Number of Perfect Matchings in Fullerene Graphs

Masood Hamadanian, Ali Reza Ashrafi
The Full Non-Rigid Group Theory for cis & trans Diaminodicholoro Platinum(II) and Trimethylamine

Boris Hollas
On Autocorrelation Descriptor

Peter E. John
Kekule Structures in Conenes

Nenad Juranic, Martin Moncrieffe, Franklin Prendergast, Slobodan Macura
Evidence of Covalent H-bond Interaction in Protein H-bonding Networks

Davor Juretic
Far-from-Equilibrium Biochemical Circuits

Tomislav Cvitas, Nenad Kezele, Leo Klasinc
Spectral Analysis of Ozone Time Series

F. E. Leys, C. Amovilli, N. H. March
Topology, Connectivity and Electronic Structure of C and B Cages and the Corresponding Nanotubes

Istvan Lukovits, Peter Nagy, Jozsef Miklosi, Franciska H. Karman, Erika Kalman
Enumeration of Kekule Structures in Nanotubes

Zlatko Meic, Tomica Hrenar, Roland Mitric
Influence of Density Functional on Vibrational Dynamics

Susanne Hacke, Dietmar Moebius
Precipitation of CaCO3 at Model Monolayers with Nucleation Centers

Vladimir Batagelj, Andrej Mrvar, Matjaz Zaversnik
Some New Approaches to Analysis of Large Networks Using Program PAJEK

Tomaz Pisanski
Gothic Fullerenes

Krunoslav Pisk
Quantum Computation

Robert Ponec, Xavier Girones
Nature of Bonding on SF6 and CLi6 from the Analysis of Domain Averaged Fermi Holes

Milan Randic
New Directions in Chemical Graph Theory

Nenad Raos
Overlapping Sphere (OS) Method as a Tool for the Search of the Low-Energy Conformations

Christoph Ruecker, Markus Meringer
How many Organic Compounds are gt-Nonplanar?

Lech P. Schulz
On Mathematical Patterns in Chemistry - The Algebraic and Chemical Atom

Miklos Cserzo, Birgit Eisenhaber, Frank Eisenhaber, Istvan Simon
Predicting Helical Transmembrane Proteins from Large Protein Databases and from Genomes

Viatcheslav I. Sokolov
Symmetry and Chirality in Metal Fullerene Complexes

Juergen Stohner
Molecular Spectroscopy of Enantiomers and Molecular Parity Violation

Darko Kontrec, Vladimir Vinkovic, Vitomir Sunjic
Experiments and Models in Enantior Recognition by Chiral Stationary Phases

Dragutin Svrtan, Igor Urbiha
Recounting Rationals, Knuth's Problem and Some Conjectures

Tom Solmajer
Structure-Based Development of Class C beta-Lactamase Inhibitors

Nikola Stambuk, Pasko Konjevoda, Nikola Gotovac, Biserka Pokric
Prediction of Protein Folding Types from the Primary Nucleotide

Bozidar Tepes
Modeling Distribution of Constituent Structure Tree for Natural Language

Bono Lucic, Ante Milicevic, Sonja Nikolic , Nenad Trinajstic
On Zagreb Indices

Ivar Ugi, Dusanka Janezic, Milan Hodoscek
The Exception of three Component alpha-Additions of Cations and Anions onto the Isocyanides

Igor Urbiha
Calculus on a Tree with Applications

Hrvoj Vancik, Vesna Simunic-Meznaric, Ernest Mestrovic, Srdjan Milovac, Masa Raic
Solid State Dimerization of Nitroso Compounds Selectivity and Reaction Mechanism

Darko Veljan
On Some Primary and Secondary Structures in Combinatorics

Angela Wilson
Electron Correlation Methodology: Development and Application to Atmospheric Chemistry

Ivan Gutman, Janez Zerovnik
Corroborating a Modification of the Wiener Index

Tomislav P. Zivkovic
Interaction of an Eigenstate with the One-Parameter Eigenvalue Band



POSTERS

Mariana Albulescu, Dan Ciubotariu, Corina Seiman, Marius Olah, Adrian Chiriac, Ciprian Ciubotariu
MTD–Applications in the Study of Some Flavonoid Compounds

Nikola Stambuk, Igor Barisic, Vladimir Wilhem, Stipan Jankovic, Pasko Konjevoda, Biserka Pokric
Machine Learning Based Analysis of Biochemical and Morphologic Parameters in Patients with Dialysis Related Amyloidosis

Stephan Bernhart
Empirical Potentials for Protein Folding Based on Delauney Tesselation

Marko Boben, Alen Orbanic, Tomaz Pisanski, Ante Graovac
Pattern Matching of Colored Point Set in 3D

Grozdana Bogdanic, Lajos Jakab
Pearson-Type I Distribution Function for Polydisperse Polymer Systems. Molecular Mass Distribution

Nediljko Budisa, Robert Huber, Luis Moroder
Experiments and Prospects for Changes on the Interpretation of the Genetic Code

Jan Cz. Dobrowolski, Aleksander P. Mazurek
Model Carbyne Knots vs. Ideal Knots: Correlations

Nadja Doslic, Darko Babic
Proton Transfer in Malonaldehyde: Anharmonics Effects

Bozidar Etlinger, Mladen Pavlovic
Deep Level Native Defect in InSe

Aniko Fehervari
Patentability of Inventions Related to Combinatorical Chemistry

Stanislav Franciskovic-Bilinski, Halka Bilinski, Darko Tibljas, Darko Hanzel, Alenka Mertelj
Estuarine Sediments from Boreal Region - An Indication of Weathering

Karoly Heberger, Rozalia Vanyur, Judit Jakus
Prediction of anti-HIV-1 Activity for Porphyrin Derivatives using Artificial Neural Networks (ANN) and Projection of Latent Structures (PLS) Techniques

Tomica Hrenar, Roland Mitric, Zlatko Meic
Molecular Dynamics Calculations of the IR Spectrum of Benzaldehyde

Jan Cz. Dobrowolski, Michal H. Jamroz
PAH Molecules of the Belt and Moebius Types

Damir Kovacek, Maja Dudukovic, Zlatko Katulic, Maja Illes, Ivana Jelicic
Computational Studies for Prediction of Enthalpies of Formation of the Large Sets of Molecules

Damir Kovacek, Roman Urbanovski, Denis Balazic, Ivana Jelicic
Heats of Formation of Organic Molecules Containing Halogen Atoms Calculated by ab initio Methods

Ana Jeroncic, Davor Juretic
Prediction of the Pore Domain of P-Segment-Containing Ion Channels

Ivan Juranic, Zeljko Vitnik, Branko Drakulic, Lidija Pfendt, Gordana Popovic, Branka Drazic
Correlation of all pK Values of Polycarboxylic Acids with Atomic Charges

Snjezana P. Kazazic, Leo Klasinc, Sean P. Mcglynn , William A. Pryor
Proton Affinities of N-O Radicals

Edward C. Kirby
The Reaction of Azulenes with the Triphenylmethyl Cation Revisited

Marija Kovcalija, Husein Keran
Acidity and Oxidizing Soil Properties of Some Transition Elements

Istvan Laszlo, Andre Rassat
The Electronic and Geometric Structure of Deformed Nanotubes

Giorgi Lekishvili, Johann Gasteiger
Self-Optimising Molecular Descriptors

Drazen Vikic-Topic, Zeljko Marinic
Deuterium Isotope Effects in 13C NMR Spectra

Munira Mazalovic, Zorica Hodzic
Chemical Properties of the Tuzla Salt Waters and their Significance in Balneotherapy

Joachim Braun, Ralf Gugisch, Adalbert Kerber, Reinhard Laue, Markus Meringer, Christoph Ruecker
MOLGEN 4.1 and its Application in Combinatorial Chemistry

Danko Milosevic, Danica Batinic, Pasko Konjevoda, Nenad Blau, Nikola Stambuk, Ana Votava-Raic, Ljiljana Nizic, Kristina Vrljicak, Danko Batinic
Machine Learning Analysis of Calcium, Oxalate and Citrate Interaction in Idiopathic Calcium Urolithiasis in Children

Ulrike Mueckstein, Ivo L. Hofacker, Peter F. Stadler
Stochastic Pairwise Alignments

Bono Lucic, Ante Milicevic, Sonja Nikolic, Nenad Trinajstic
On Modified Zagreb Indices

Damir Kovacek, Antonela Nincevic, Ivana Miljevic, Drazen Vikic-Topic, Mladen Brncic, Branko Tripalo, Damir Jezek, Duska Curic, Damir Karlovic

Molecular Modeling in Studying of Proteinic Structure Alteration During the Process of Extrusion

Marjana Novic

Chemometrical Treatment of Pesticide Data

Marius Olah, Dan Ciubotariu, Ciprian Ciubotariu, Corina Seiman, Dan Dragos, Marian Pasere, Mihai Medeleanu
Quantitative Treatment of Steric Effects with the Aid of Molecular van der Waals Descriptors for Size and Shape of Substituents

Alen Orbanic, Tomaz Pisanski, Marko Boben, Ante Graovac
Drawing Methods for 3-Connected Planar Graphs

Elena V. Korchevskaya, Alexander Yu. Steblyanko, Alexander A. Malin, Mikhail B. Shcherbinin, Vladimir A. Ostrovskii
Solvent Effects in the Reaction of 5'-O-Benzoyl-2,3'-AnhydroThymidine with Dimethylammonium Azide: Kinetics Analysis and ab anitio Calculations

Slawomir Ostrowski, Michal H. Jamroz, Marek A. Borowiak
Modelling of Catalytic Reactions in {CO2+H2+NH3} System

Ranka Kubicek, Jozo Budimir, Snjezana Maric, Hatidza Pasalic, Amira Cipurkovic
Comparison of the Extraction Efficiency of Some Metal Cations by Crown Ethers

Milan Randic, Dejan Plavsic
On Characterization of Molecular Complexity

Mohammad Javad Pourvaghar
The Changes of Cholesterol and Triglyceride in Human Blood Serum after the Aerobic Activity

Joanna E. Rode, Jan Cz. Dobrowolski
Chiral Allenes: Theoretical VCD and IR Spectra

Darko Roglic
Evolutionary Directed Computation Based on DNA Mismatch Repair Systems

Dan Ciubotariu, Marian Pasere, Mihai Medeleanu, Marius Olah, Corina Seiman, Dan Dragos, Ciprian Ciubotariu
QSAR Analysis of Some Topological Similarity/Dissimilarity Indicators. Application for the Study of Inhibition of Microsomal p-Hydroxylation of Aniline by Alcohols

Corina Seiman, Marius Olah, Ciprian Ciubotariu, Dan Ciubotariu
QSAR Studies of a Series of 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio)-thymine Derivatives by Means of Minimal Topological Difference (MTD) Method

Vahida Selimbasic, Ivan Petric, Zehrudin Osmanovic
Mathematical Modeling of Anaerobic Batch Fermentation of Cattle Manure at Mesophilic Temperature

Boris Sluban, Olivera Sauperl
The Least-Metameric Recipe Formulation

Johannes Soellner
Construction of a Data Processing Pipeline for High Throughput Epitope Screening

Nikola Stambuk, Josip Pavan, Pasko Konjevoda, Doroteja Pavan
Latanoprost Monotherapy is Effective Antiglaucoma Treatment for Patients Resistant to beta-Blockers

Brigitte Tempelmaier, Johannes Soellner, Birgit Winkler, Christine Triska, Dieter Gelbmann, Uwe von Ahsen
Identification of Novel Staphylococcus epidermidis Antigens

Laszlo Udvardi
Theoretical Study on Methane Klathrate Hydrate

Gholam R. Vakili-Nezhaad, Vahid Taghikhani, Soheila Karamad
Correlation of Experimental Data of the Systems Containing Propionic Acid with the Various Activity Coefficient Models Using PRO/II Software

Aleksander Vesel, Igor Pesek
Relations Between Hyper-Wiener Numbers of Benzenoid Hydrocarbons and Phenylenes

Slavko Vukovic
The Wiener Index of Single Walled Nanotubes

Anita Krisko, Larisa Zoranic, Michael Gromiha
Initial Analysis of Binding Sites in Protein-DNA Interaction Based on Affinity of Hydrogen Bonds and van der Waals contact Formation

Lora Zuza, Nenad Raos
The Overlapping Spheres Method for Finding Low-Energy Conformations: Comparison of Two Approaches in the Case of Copper(II) Bis-Complexes with 1-[N-(Tert-Butoxycarbonyl)Amino]-2-Hydroxymethylcyclopropane-1-Carboxylic Acids



COURSES

Dragutin Svrtan
On Explicit Bijection between Non-Negative Integers and Rationals and Knuth's Problem

Darko Veljan
Some Primary and Secondary Structures in Combinatorics




     



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Updated: September 29, 2002