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
9:0010:00
REGISTRATION – InterUniversity Centre, Dubrovnik, Don Frana Bulica 4
9:309:45 OPENING CEREMONY
Berta Dragicevic, Director of the InterUniversity 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
BIRTHDAY CELEBRATIONS
Chairman:
Ante Graovac
9:4510:00
Nenad Trinajstic
On the Work of Professor Milan Randic
10:0010:40
Milan Randic
New Directions in Chemical Graph Theory
10:4011:00 Coffee Break
Morning Session:
Session on Drug Design (organized by Darko Butina and Tom Solmajer)
– Part I
Chairman:
Vitomir Sunjic
11:0011:40
Ivar Ugi, Dusanka Janezic & Milan Hodoscek
The Exception of three Component alphaAdditions of Cations and Anions onto the Isocyanides
11:4012:20
Darko Butina & Joelle Gola
Modelling Aqueous Solubility
12:2013:00
Tom Solmajer
StructureBased Development of Class C betaLactamase Inhibitors
13:00 Arqule SNACK & DRINKS
Afternoon Session: Session on Drug Design (organized by Darko Butina and Tom Solmajer) – Part II
Chairman:
Ivar Ugi
16:0016:40
Darko Kontrec, Vladimir Vinkovic & Vitomir Sunjic
Experiments and Models in Enantiorecognition by Chiral Stationary Phases
16:4017:20
Christoph Ruecker & Markus Meringer
How Many Organic Compounds are gtNonplanar?
17:2018:20 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 pHydroxylation of Aniline by Alcohols
Aniko Fehervari
Patentability of Inventions Related to Combinatorical Chemistry
Ana Jeroncic & Davor Juretic
Prediction of the Pore Domain of P SegmentContaining Ion Channels
Damir Kovacek, Antonela Nincevic, Ivana Miljevic, Drazen VikicTopic, 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 ProteinDNA Interaction Based on Affinity of Hydrogen Bonds and van der Waals Contact Formation
Danko Milosevic,
Danica Batinic, Pasko Konjevoda, Nenad Blau, Nikola Stambuk, Ana VotavaRaic, 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
betaBlockers
Brigitte Tempelmaier, Johannes Soellner, Birgit Winkler, Christine Triska, Dieter Gelbmann & Uwe von Ahsen
Identification of Novel Staphylococcus epidermidis Antigens
Tuesday, June 25, 2002
BIRTHDAY CELEBRATIONS
Chairman:
Tomislav P. Zivkovic
8:309:00
Jan von Knop, Leo Klasinc & Milorad Milun
On the Work of Academician Nenad Trinajstic
9:009:40
Bono Lucic, Ante Milicevic, Sonja Nikolic & Nenad Trinajstic
On Zagreb Indices
9:4010:00 Coffee Break
Morning Session:
Session on Bioinformatics (organized by Davor Juretic and Istvan Simon) – Part I
Chairman:
Davor Juretic
10:0010:40
Miklos Cserzo, Birgit Eisenhaber, Frank Eisenhaber & Istvan Simon
Predicting Helical Transmembrane Proteins from Large Protein Databases and from Genomes
10:4011:20
Nikola Stambuk, Pasko Konjevoda, Nikola Gotovac & Biserka Pokric
Prediction of Protein Folding Types from the Primary Nucleotide Sequences
11:2011:40 Coffee Break
Chairman:
Nikola Stambuk
11:4012:20
Branko Borstnik & Danilo Pumpernik
Do Mutational Events Exhibit the Principle of Detailed Balance?
12:2013:00
Nediljko Budisa
Expanding the Genetic Code
Afternoon Session:
Session on Bioinformatics (organized by Davor Juretic and Istvan Simon) – Part II
Chairman:
Istvan Simon
16:0016:40
Davor Juretic
FarfromEquilibrium Biochemical Circuits
16:4017:20
Nenad Juranic, Martin Moncrieffe, Franklin Prendergast & Slobodan Macura
Evidence of Covalent HBond Interaction in Protein HBonding Networks
17:2018:20
Poster Discussion & Refreshments
21:30 Concert dedicated to Professor Randic & Academician Trinajstic in happy celebration of their birthdays
Natasa KlasincLoncar & 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 FranciskovicBilinski, 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 NO 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 {CO_{2}+H_{2}+NH_{3}} System
Joanna E. Rode & Jan Cz. Dobrowolski
Chiral Allenes: Theoretical VCD and IR Spectra
Laszlo Udvardi
Theoretical Study on Methane Klathrate Hydrate
Drazen VikicTopic & Zeljko Marinic
Deuterium Isotope Effects in 13C NMR Spectra
Lora Zuza & Nenad Raos
The Overlapping Spheres Method for Finding LowEnergy Conformations: Comparison of two Approaches in the Case of Copper(II) bisComplexes with 1[N(tert Butoxycarbonyl)Amino]2Hydroxymethylcyclopropane1Carboxylic Acids
Wednesday, June 26, 2002
Morning Session:
Mathematics of Fullerenes & Nanotubes  Part I
Chairman:
Mircea V. Diudea
8:309:10
Tomaz Pisanski
Gothic Fullerenes
Morning Session: Graph Theory with Applications
9:109:50
Ivan Gutman & Janez Zerovnik
Corroborating a Modification of the Wiener Index
9:5010:10 = Coffee Break
Chairman:
Tomaz Pisanski
10:1010:30
Turker Biyikoglu
Nodal Domains of Graphs
10:3010:50
Andrej Brodnik, Ante Graovac, Andreas Nilsson & Tomaz Pisanski
Application of Resource Allocation Problem to the Analysis of Spectra
10:5011:10
Lech P. Schulz
On Mathematical Patterns in Chemistry  The Algebraic and Chemical Atom
11:1011:30
Gil Benkoe
A Toy Model of Chemical Reaction Networks
11:3012:00
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
8:309:10
Hrvoj Vancik, Vesna SimunicMeznaric, Ernest Mestrovic, Srdjan Milovac & Masa Raic
Solid State Dimerization of Nitroso Compounds Selectivity and Reaction Mechanism
9:109:20 = Coffee Break
Chairman:
Hrvoj Vancik
9:2010:00
Juergen Stohner
Molecular Spectroscopy of Enantiomers and Molecular Parity Violation
10:0010:40
Zlatko Meic, Tomica Hrenar & Roland Mitric
Influence of Density Functional on Vibrational Dynamics
10:4011:00 = Coffee Break
Chairman:
Zlatko Meic
11:0011:40
Tomislav Cvitas, Nenad Kezele & Leo Klasinc
Spectral Analysis of Ozone Time Series
11:4012:10
Angela Wilson
Electron Correlation Methodology: Development and Application to Atmospheric Chemistry
12:1012:20 = Coffee Break
Chairman:
Robert Ponec
12:2012:40
Susanne Hacke & Dietmar Moebius
Precipitation of CaCO_{3} at Model Monolayers with Nucleation Centers
12:4013:00
Karoly Heberger, Rozalia Vanyur & Judit Jakus
Prediction of antiHIV1 Activity for Porphyrin Derivatives using Artificial Neural
Networks (ANN) and Projection of Latent Structures (PLS) Techniques
13:0013:20
Boris Hollas
On Autocorrelation Descriptor
Thursday, June 27, 2002
Afternoon Session: Chemical Structure & Reactivity &
Spectroscopy – Part II
Chairman:
Juergen Stohner
15:0015:30
Robert Ponec & Xavier Girones
Nature of Bonding in SF_{6} and CLi_{6} from the Analysis of Domain Averaged Fermi Holes
15:3016:00
Nenad Raos
Overlapping Sphere (OS) Method as a Tool for the Search of the LowEnergy Conformations
16:0016:10 Refreshments
Afternoon Session: Mathematics of Fullerenes & Nanotubes – Part II
Chairman:
Istvan Lukovits
16:1016:40
Viatcheslav I. Sokolov
Symmetry and Chirality in Metal Fullerene Complexes
16:4017:10
Mircea V. Diudea, Silviu T. Balaban, Miljenko Primorac & Ante
Graovac
Energetics and Topology of Polyhex NanoTubes
17:1017:40
Frederik. E. Leys, Claudio Amovilli & Norman H. March
Topology, Connectivity and Electronic Structure of C and B Cages and the Corresponding
Nanotubes
17:4017:50 Refreshments
Chairman:
Branko Borstnik
17:5018:20
Istvan Lukovits, Peter Nagy, Jozsef Miklosi, Franciska H. Karman & Erika Kalman
Enumeration of Kekule Structures in Nanotubes
18:2018:40
Tomislav Doslic
An Improved Lower Bound of Number of Perfect Matching in Fullerene Graphs
18:4019:10
Peter E. John
Kekule Structures in Conenes
21:00 Conference Dinner
Friday, June 28, 2002
Morning Session:
Mathematics with Applications
Chairman:
Darko Veljan
9:3010:10
Tomislav P. Zivkovic
Interaction of an Eigenstate with the OneParameter Eigenvalue Band
10:1010:40
Dragutin Svrtan & Igor Urbiha
Recounting Rationals, Knuth's Problem and some Conjectures
10.4011:00 = Coffee Break
Chairman:
Dragutin Svrtan
11:1011:40
Darko Veljan
On some Primary and Secondary Combinatorics
11:4012:10
Igor Urbiha
Calculus on a Tree with Applications
12:1012:20 = Coffee Break
Chairman:
Janez Zerovnik
12:2012:40
Faton M. Berisha & Muharrem Q. Berisha
Applying an Euler Type Transformation for Accelerating Convergence of Trigonometric
Series
12:4012:55
Ali Reza Ashrafi & Masood Hamadanian
The Full NonRigid Group Theory for Tetraaminoplatinum(II)
12:5513:10
Masood Hamadanian & Ali Reza Ashrafi
The Full NonRigid Group Theory for cis & trans
Diaminodicholoroplatinum(II) and Trimethylamine
13:15 IUC RECEPTION
Afternoon Courses:
Chairman:
Dejan Plavsic
16:0016:40
Darko Veljan
Some Primary and Secondary Structures in Combinatorics
16:4017:20
Dragutin Svrtan
On Explicit Bijection between nonNegative Integers and Rationals and Knuth's Problem
17:2018:20
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
PearsonType 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
SelfOptimising 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 3Connected 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[(2hydroxyethoxy)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 LeastMetameric Recipe Formulation
Gholam R. VakiliNezhaad, 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
9:009:30
Vladimir Batagelj, Andrej Mrvar & Matjaz Zaversnik
Some New Approaches to Analysis of Large Networks using Program PAJEK
9:3010:00
Bozidar Tepes
Modeling Distribution of Constituent Structure Tree for Natural Language
10:0010:20 = Coffee Break
Chairman:
Jan von Knop
10:2010:50
Stanislav FranciskovicBilinski, Halka Bilinski, Neda Vdovic, Yoganand Balagurunathan & Edward R. Dougherty
Application of ImageBased Granulometry to Siliceous and Calcareous Estuarine and Marine
Sediments
10:5011:20
Horst Boegel, Gerd Mueller, Robert Spiske & Thurid Moenke
WEBBased Computing for Online Learning Chemistry
11:2011:50
Krunoslav Pisk
Quantum Computation
11:5012:00 CLOSING OF THE MEETING
