MATH/CHEM/COMP 2002 Program

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

Sunday, June 23, 2002

20:00–23:00 REGISTRATION & WELCOME DRINK - reception desk, Hotel Lero, Dubrovnik, Iva Vojnovica 14

Monday, June 24, 2002

9:00-10:00 REGISTRATION – Inter-University Centre, Dubrovnik, Don Frana Bulica 4


Berta Dragicevic, Director of the Inter-University Centre, Dubrovnik

Stjepan Marcelja, Director of the Rudjer Boskovic Institute, Zagreb

Milorad Milun, Director of the Institute of Physics, Zagreb

Krunoslav Pisk, President of the Scientific Council of the Rudjer Boskovic Institute, Zagreb

Ante Graovac, Director of the Math/Chem/Comp 2002


Chairman: Ante Graovac

Nenad Trinajstic
On the Work of Professor Milan Randic

Milan Randic
New Directions in Chemical Graph Theory

10:40-11:00 Coffee Break

Morning Session: Session on Drug Design (organized by Darko Butina and Tom Solmajer) – Part I

Chairman: Vitomir Sunjic

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

Darko Butina & Joelle Gola
Modelling Aqueous Solubility

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

13:00 Arqule SNACK & DRINKS

Afternoon Session: Session on Drug Design (organized by Darko Butina and Tom Solmajer) – Part II

Chairman: Ivar Ugi

Darko Kontrec, Vladimir Vinkovic & Vitomir Sunjic
Experiments and Models in Enantiorecognition by Chiral Stationary Phases

Christoph Ruecker & Markus Meringer
How Many Organic Compounds are gt-Nonplanar?

17:20-18:20 Poster Discussion & Refreshments

18:30 Guided Sightseeing City Tour
meeting point in the front of the IUC building

Poster Session: Posters given below are exhibited from morning of Monday, June 24, and are open for discussion between 17:20 –18:20, and after that should be removed

Moderator: Darko Butina

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

Stephan Bernhart
Empirical Potentials for Protein Folding Based on Delauney Tesselation

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

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

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

Aniko Fehervari
Patentability of Inventions Related to Combinatorical Chemistry

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

Damir Kovacek, Antonela Nincevic, Ivana Miljevic, Drazen Vikic-Topic, Mladen Brncic, Branko Tripalo, Damir Jezek, Duska Curic & Damir Karlovic
Molecular Modelling in Studying of Protein Structure Alteration During the Process of Extrusion

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

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

Darko Roglic
Evolutionary Directed Computation Based on DNA Mismatch Repair Systems

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

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

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

Tuesday, June 25, 2002


Chairman: Tomislav P. Zivkovic

Jan von Knop, Leo Klasinc & Milorad Milun
On the Work of Academician Nenad Trinajstic

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

9:40-10:00 Coffee Break

Morning Session: Session on Bioinformatics (organized by Davor Juretic and Istvan Simon) – Part I

Chairman: Davor Juretic

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

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

11:20-11:40 Coffee Break

Chairman: Nikola Stambuk

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

Nediljko Budisa
Expanding the Genetic Code

Afternoon Session: Session on Bioinformatics (organized by Davor Juretic and Istvan Simon) – Part II

Chairman: Istvan Simon

Davor Juretic
Far-from-Equilibrium Biochemical Circuits

Nenad Juranic, Martin Moncrieffe, Franklin Prendergast & Slobodan Macura
Evidence of Covalent H-Bond Interaction in Protein H-Bonding Networks

17:20-18:20 Poster Discussion & Refreshments

21:30 Concert dedicated to Professor Randic & Academician Trinajstic in happy celebration of their birthdays

Natasa Klasinc-Loncar & Miroslav Loncar, guitar duo

Tuesday, June 25, 2002

Poster Session: Posters given below are exhibited from morning of Tuesday, June 25, and are open for discussion between 17:20 –18:20, and after that should be removed

Moderator: Tom Solmajer

Bozidar Etlinger & Mladen Pavlovic
Deep Level Native Defect in InSe

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

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

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

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

Marija Kovcalija & Husein Keran
Acidity and Oxidizing Soil Properties of some Transition Elements

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

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

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

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

Laszlo Udvardi
Theoretical Study on Methane Klathrate Hydrate

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

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

Wednesday, June 26, 2002

Morning Session: Mathematics of Fullerenes & Nanotubes - Part I

Chairman: Mircea V. Diudea

Tomaz Pisanski
Gothic Fullerenes

Morning Session: Graph Theory with Applications

Ivan Gutman & Janez Zerovnik

Corroborating a Modification of the Wiener Index

9:50-10:10 = Coffee Break

Chairman: Tomaz Pisanski

Turker Biyikoglu
Nodal Domains of Graphs

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

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

Gil Benkoe
A Toy Model of Chemical Reaction Networks

Markus Meringer
Demonstration of: MOLGEN – A Structure Generator Provided with Molecular Descriptors and Possibility for Regression Analysis for the Purpose of QSPR

12:15 EXCURSION meeting point in the front of the IUC building

Thursday, June 27, 2002

Morning Session: Chemical Structure & Reactivity & Spectroscopy - Part I

Chairman: Leo Klasinc

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

9:10-9:20 = Coffee Break

Chairman: Hrvoj Vancik

Juergen Stohner
Molecular Spectroscopy of Enantiomers and Molecular Parity Violation

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

10:40-11:00 = Coffee Break

Chairman: Zlatko Meic

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

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

12:10-12:20 = Coffee Break

Chairman: Robert Ponec

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

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

Boris Hollas
On Autocorrelation Descriptor

Thursday, June 27, 2002

Afternoon Session: Chemical Structure & Reactivity & Spectroscopy – Part II

Chairman: Juergen Stohner

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

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

16:00-16:10 Refreshments

Afternoon Session: Mathematics of Fullerenes & Nanotubes – Part II

Chairman: Istvan Lukovits

Viatcheslav I. Sokolov
Symmetry and Chirality in Metal Fullerene Complexes

Mircea V. Diudea, Silviu T. Balaban, Miljenko Primorac & Ante Graovac
Energetics and Topology of Polyhex NanoTubes

Frederik. E. Leys, Claudio Amovilli & Norman H. March
Topology, Connectivity and Electronic Structure of C and B Cages and the Corresponding Nanotubes

17:40-17:50 Refreshments

Chairman: Branko Borstnik

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

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

Peter E. John
Kekule Structures in Conenes

21:00 Conference Dinner

Friday, June 28, 2002

Morning Session: Mathematics with Applications

Chairman: Darko Veljan

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

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

10.40-11:00 = Coffee Break

Chairman: Dragutin Svrtan

Darko Veljan
On some Primary and Secondary Combinatorics

Igor Urbiha
Calculus on a Tree with Applications

12:10-12:20 = Coffee Break

Chairman: Janez Zerovnik

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

Ali Reza Ashrafi & Masood Hamadanian
The Full Non-Rigid Group Theory for Tetraaminoplatinum(II)

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


Afternoon Courses:

Chairman: Dejan Plavsic

Darko Veljan
Some Primary and Secondary Structures in Combinatorics

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

Poster Discussion & Refreshments

Friday, June 28, 2002

Poster Session: Posters given below are exhibited from morning of Friday, June 28, and are open for discussion between 17:20 –18:20, and after that should be removed

Moderator: Edward C. Kirby

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

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

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

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

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

Giorgi Lekishvili & Johann Gasteiger
Self-Optimising Molecular Descriptors

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

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

Milan Randic & Dejan Plavsic
On Characterization of Molecular Complexity

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

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

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

Saturday, June 29, 2002

Morning Session: Computers in Science & Education

Chairman: Nenad Raos

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

Bozidar Tepes
Modeling Distribution of Constituent Structure Tree for Natural Language

10:00-10:20 = Coffee Break

Chairman: Jan von Knop

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

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

Krunoslav Pisk
Quantum Computation