Sunday, June 24, 2001
20:00-23:00 REGISTRATION & Dalmatica WELCOME DRINK - reception desk, Hotel Lero, Dubrovnik, Iva Vojnovica 14
Monday, June 25, 2001
8:30-10:00 REGISTRATION - Inter-University Centre,
Dubrovnik, Don Frana Bulica 4
9:00-9:15 OPENING CEREMONY
Berta Dragicevic, Director of the IUC & Vice Major of the City of Dubrovnik
Krunoslav Pisk, President of the Scientific Council of the Rudjer Boskovic Institute
Ante Graovac, Director of the MCC 2001
BIRTHDAY CELEBRATIONS
9:15-9:30
Nenad Trinajstic
On the work of Professor Frank Harary
9:30-10:10
Frank Harary
Graphs and Chemical Compounds: Some Curious Questions
10:10-10:30 Coffee Break
Morning Session: Session on Philosophy of Chemistry (organized by Edward C. Kirby and Hrvoj Vancik) - Part I.
Chairman: Ray Hefferlin
10:30-10:55
Edward Kirby
Chemistry and Philosophy: Miscible Fluids?
10:55-11:25
Nenad Trinajstic
Is There a Need for the Philosophy of Chemistry?
11:25-11:55
Hrvoj Vancik
Philosophy of Chemistry and Limits of Complexity
11:55-12:15 Coffee Break
Chairman: Nenad Trinajstic
12:15-12:35
Ray Hefferlin
Circular Reasoning in Chemistry
12:35-13:05
Istvan Lukovits
Dispositions to Discovery
Afternoon Session: Session on Philosophy of Chemistry (organized by Edward C. Kirby and Hrvoj Vancik) - Part II.
Chairman: Edward Kirby
16:00-16:30
Nenad Raos
Atomism in Greek Philosophy
16:30-16:50
Michael Akeroyd
The Lavoisier Revolution: Some Philosophical Aspects
16:50-17:00
Nikola Stambuk
I Ching System of Tao Philosophy and Biochemical Information
17:00-17:20
Lech Schulz
A Chemical Aspect of the Two Ways of Number Conceiving in Ancient and Modern Times
17:20-17:40
Krunoslav Pisk
Predictability in Deterministic Systems
17:40-18:20
Tomaz Pisanski & Marko Petkovsek
Graphs on the Ceilings of Gothic Churches in Slovenia
18:30
Concert Dedicated to prof. Harary and prof. Balaban in happy celebration of their birthdays:
Hrvoj Vancik, violin
BIRTHDAY TOAST
Tuesday, June 26, 2001
Morning Session: Mathematical Chemistry & Physics - Part I.
Chairman: Horst Sachs
BIRTHDAY CELEBRATIONS
8:30-8:40
Ante Graovac
On the work of Professor Alexandru T. Balaban
8:40-9:25
Alexandru T. Balaban
Variations on the Theme of Chemical Graphs: Structure Coding, Cubic Graphs, Reaction Graphs, Topological Indices, and QSAR/QSPR
9:25-9:45
Tomaz Pisanski, Marko Boben, Dragan Marusic, Alen Orbanic & Ante Graovac
The Balaban Configuration
9:45-10:00 Coffee Break
Chairman: Mircea V. Diudea
10:00-10:40
Peter E. John & Horst Sachs
Counting Monotone Paths in Hexagonal (Benzenoid) and Related Systems Embedded in the Surface of a Cylinder or Torus
10:40-11:10
Gunnar Brinkmann, Olaf Delgado Friedrichs, Andreas Dress, & Sebastian Lisken
CaGe - an Environment for the Generation of Some Classes of Molecules
11:10-11:30
Ulrike von Nathusius
The Unique Encoding of Patches and Tilings by Boundary Cycles
11:30-11:50 Coffee Break
Chairman: Tomaz Pisanski
11:50-12:10
M. V. Diudea, O. Ursu, B. Parv, A. Graovac & T. Pisanski
Square and Hex Tori: A Common Building
12:10-12:30
Alen Orbanic, Tomaz Pisanski & Ante Graovac
Geometry versus Topology: Overlapping Spheres Model Corrected for Dihedral Angles
12:30-12:50
Istvan Lukovits
Generation of Formulas of Acyclic Isomers: Semantic Rules
12:50-13:10
Dragutin Svrtan
13:10-13:30
Lech Schulz
Applied Structural Invariants in Chemical Self-Assembly
13:30-13:50
Faton M. Berisha & Muharrem Q. Berisha
Applying an Euler Type Transformation for Accelerating Convergence of Trigonometric Series
Afternoon Session: Mathematical Chemistry & Physics - Part II.
Chairman: Dragutin Svrtan
16:00-16:30
Lionello Pogliani
Higher-Level Descriptors in Molecular Connectivity
16:30-16:50
Blaz Zmazek & Janez Zerovnik
Computing the Weighted Wiener and Szeged Number
16:50-17:10
Sandi Klavzar
Three Methods for Calculating the Hyper-Wiener Index of Chemical Graphs
17:10-17:40 Break for Poster Discussion & Refreshments
Afternoon Session: Computational Chemistry & Physics - Part I.
Chairman: Vincenzo Aquilanti
17:40-18:20
Jerzy Cioslowski & Katarzyna Pernal
Recent Advances in the Density Matrix Functional Theory
18:20-18:50
Wolf Bors, Kurt Stettmaier, Snjezana Kazazic & Leo Klasinc
DFT Calculations of Isotropic Coupling Constants of Phenoxyl and Aroxyl Radicals
18:50-19:05
Mihai V. Putz, Adrian Chiriac & Mircea Mracec
New Parameterization of the Chemical Reactivity
19:05-19:20
Mihai V. Putz, Adrian Chiriac & Mircea Mracec
The Chemical Reactivity Indices in Path Integral Approach
19:20-19:35
Marjan Sikora
PORAT - Computer Simulation of Propagation of Sea Waves
Poster Session: Posters given below are open for discussion on Tuesday, June 26, 2001 from 17:10-17:40 and remain exhibited until Tuesday 19:30
Session on Philosophy of Chemistry - POSTERS
Moderator: Istvan Lukovits
Michael Akeroyd
A Course in the History and Philosophy of Science for Chemistry Undergraduates/ Postgraduates
Leonid G. Kreidik & George P. Shpenkov
The Wave Equation Reveals Atomic Structure, Periodicity and Symmetry
Mathematical Chemistry & Physics - POSTERS
Moderator: Lionello Pogliani
Bogdan Bogdanov & Liljana Popovska
Prediction of Gas Chromatographic Retention Times of Polychlorinated Biphenyls
J. Cz. Dobrowolski
On Classification of Topological Isomerism
Vicente Garcia Espeso, Jose Javier Molins Vara, Fabiola Diaz Soldado & Felix Riera Parcerisas
New Descriptors Based on the Distance Matrix: High Order Hosoya Indexes and Haruo Index
Vicente Garcia Espeso, Jose Javier Molins Vara, Fabiola Diaz Soldado & Felix Riera Parcerisas
New Descriptors Based on the Distance Matrix: High Order Hosoya Hyperindexes and Haruo Hyperindex
Nenad Kezele, Leo Klasinc, Jan von Knop, Sanja Ivanis, Sonja Nikolic & Nenad Trinajstic
QSPR Studies Using the Variable Vertex-Connectivity Index: Boiling Points of Aliphatic Amines
Milan Randic, Dejan Plavsic, Nella Lerc & Drazen Vikic-Topic
Variable Connectivity Index for Cycle-Containing Structures
Aleksandar Vesel & Janez Zerovnik
Computing Topological Indices for the Strong Product of Distance Degree Regular Graphs
19:00
Guided Sightseeing City Tour
meeting point in front of the IUC building
21:30
Concert Dedicated to prof. Harary and prof. Balaban in happy celebration of their birthdays:
Natasa Klasinc-Loncar & Miroslav Loncar, guitar duo
Wednesday, June 27, 2001
Morning Session: Computational Chemistry & Physics - Part II.
Chairman: Jerzy Cioslowski
8:30-9:10
Vincenzo Aquilanti
Harmonic Analysis and Discrete Polynomials: From Semiclassical Angular Momentum Theory to the Hyperquantization Algorithm
9:10-9:30
Crtomir Podlipnik & Joze Koller
Fast Analytical Methods for Calculation of Molecular 3D Shape Similarity
9:30-9:50
Chetan Offord & Zeljko Bajzer
Global Minimization Based on Inductive Search and Combination of 2-, 3- and n-Dimensional Searches
9:50-10:10
Josef Leydold
Black-Box Algorithm for Nonuniform Random Variate Generation
10:10-10:30 Coffee Break
Chairman: Josef Leydold
10:30-11:00
Marius Olah, Ludovic Kurunczi, Cristian Bologa, Tudor I. Oprea & Zeno Simon
MTD-PLS Variant for Mapping Ligand-Receptor Interactions
11:00-11:20
Tomislav Zivkovic
Interlacing Rule in the Vibrational Isotope Effect
11:20-11:40
Nadja Doslic & Jernej Stare
Dissipative State Selective Excitation in Picolinic Acid N-oxide
13:00
EXCURSION (boat trip to Cavtat)
meeting point in the front of the IUC building
Thursday, June 28, 2001
Morning Session: Session on Advanced Materials (organized by Zorica Crnjak Orel, Ante Graovac and Aleksandra Turkovic)
Chairman: Bozidar Etlinger
8:30-9:10
M. G. Hutchins, J. Gallego, A. J. Topping & N. S. Butt
Tungsten Oxide Based Electrochromic Devices
9:10-9:25
N. Etherden, G. Niklasson, T. Tesfamichael & E. B. I. Wackelgard
A Theoretical Feasibility Study of Pigments for Thickness-Sensitive Spectrally Selective Paints
9:25-9:40
Zorica Crnjak Orel, Miran Gaberscek & Aleksandra Turkovic
Electrical and Spectroscopical Characterisation of Nanocrystalline V/Ce Oxides
9:40-9:55
Dario Posedel, Aleksandra Turkovic, Pavo Dubcek & Zorica Crnjak-Orel
Grazing-Incidence X-Ray Reflectivity on Nanosized Vanadium Oxide and V/Ce Oxide Films
9:55-10:10
Jan Rosenzweig
Mesoscale Models of Polymeric Liquids
10:10-10:40 Coffee Break
Morning Session: Session on Proteomic Based Modeling of Bioactive Molecules (organized by Nikola Stambuk)
Chairman: Peter F. Stadler
10:40-11:00
Nikola Stambuk
Symbolic Descriptors of Nucleotide AND Amino Acid Coding
11:00-11:20
Nikola Stambuk, Pasko Konjevoda & Biserka Pokric
Symbolic Cantor Algorithm Defines Secondary Protein Structure of Eukaryotes, Prokaryotes and Viruses
11:20-11:40
Petra M. Gleiss, Joseph Leydold & Peter F. Stadler
Interchangeability of Relevant Cycles and u-Pathes
11:40-12:10
Ivo Hofacker
Detection Conserved Secondary Structure Motifs in RNA Virus Genomes
12:10-12:30
Nikola Stambuk, Pasko Konjevoda & Nikola Gotovac
Analysis of Primary Gene and Protein Sequences by Means of SCAN Software
13:00
The Inter-University Centre Reception
Dubrovnik, Don Frana Bulica
Afternoon Session: Chemical Structure & Reactivity & Spectroscopy - Part I.
Chairman: Leo Klasinc
16:00-16:40
Ivar Ugi & Guenther Ross
Recently Introduced Stereoselective Syntheses of Multicomponent Products
16:40-17:00
Dragan Sepac, Maja Majeric-Elenkov, Zdenko Hamersak & Vitomir Sunjic
Reactivity vs. Conformational and Configurational Properties of Chiral 5-Substituted 1,4 Benzodiazepin-2-ones
17:00-17:20
Kata Mlinaric-Majerski, Mira Kaselj, Jelena Veljkovic, Alan P. Marchand, Hendrik G. Kruger & Trevor D. Power
Experimental and Theoretical Studies of Reactions of 1-Halomethyl-2-Halo-Adamantanes with Na and RLi
17:20-17:40
Ray Hefferlin, Jonathan Geach, Chris Walters, Bryan James & Ken Caviness
The a priori Algebraic Characterization of Closed-Shell Molecules
17:40-18:10 Break for Poster Discussion & Refreshments
Chairman: Nenad Juranic
18:10-18:30
Gabor Keresztury & Tom Sundius
Prediction of Band Polarization Properties in Vibrational Spectra
18:30-18:50
Zlatko Meic, Tomica Hrenar & Roland Mitric
Analysis of Conformational Space and Comparison of Calculated Vibrational Spectra for Structurally Related Molecules
Poster Session: Posters given below are open for discussion on Thursday, June 28, 2001 from 17:40-18:10 and remain exhibited until Thursday 19:30
Session on Advanced Materials - POSTERS
Moderator: Zorica Crnjak Orel
Bozidar Etlinger
Numerical Modeling and Perspectives of Chalcopyrite Semiconductor Thin-Film Solar Cells
Marta Klanjsek Gunde, Zorica Crnjak Orel & Michael G. Hutchins
The Influence of Paint Dispersion Parameters on the Optical Performance of Black-Pigmented Solar Absorbing Coatings
Stojan Persin, Drago Valh, & Boris Tovornik
Fault Detection and Isolation Methods Applied in a Chemical Process
Zdenka Persin, Karin Stana-Kleinschek, Majda Sfiligoj-Smole, Tatjana Kreze & Olivera Sauperl
The Use of Contact Angle Measurement to Quantify the Sorption Properties and Surface Free Energy of Treated Cellulose Fibres
Zdenek Slanina
Model Narrow Nanotubes Related to C36, C32 and C20: Computational Structural Sampling
Boris Sluban & Olivera Sauperl
Sensitivity to Colorant Concentration Errors and Recipe Selection for Dyeing PAN with Basic Dyes
Viatcheslav I. Sokolov
Symmetry and Chirality of Metal-Fullerene Complexes
Slavko Vukovic & Ante Graovac
On Iterplay of Strain, Resonance Energy and Symmetry in Fullerenes
Session on Proteomic Based Modeling of Bioactive Molecules - POSTERS
Moderator: Tom Solmajer
Ingrid G. Abfalter
Design of Multi-stable Nucleic Acid Sequences
Gorana Aralica, Pasko Konjevoda, Sven Seiwerth & Nikola Stambuk
Machine Learning Approach in Discrimination of Pigmented Skin Lesions
Computational Chemistry & Physics - POSTERS
Moderator: Tomislav Zivkovic
Yoganand Balagurunathan, Edward R. Dougherty, Stanislav Franciskovic-Bilinski, Halka Bilinski & Neda Vdovic
Morphological Granulometric Analysis of Sediment Images
Vladimir Batagelj, Andrej Mrvar & Matjaz Zaversnik
Introduction to SVG with Applications in Education and Research
Stanislav Franciskovic-Bilinski, Halka Bilinski, Neda Vdovic, Yoganand Balagurunathan & Edward R. Dougherty
Application of Conventional Analysis and Image Based Granulometry to Calcareous Marine and Estuarine Sediments
Andrej Mrvar, Vladimir Batagelj & Matjaz Zaversnik
Network Visualization Using SVG
Nenad Raos
An Improvement of the Overlapping Spheres Method for Finding Low-Energy Conformations: Introduction of a Moving Center of Interactions
Nenad Raos & Lora Zuza
The Overlapping Spheres Method for Finding Low-Energy Conformations: Conformational Analysis of Two Epimeric Copper(II) Complexes of 1-[N-(tert-Butoxycarbonyl)Amino]-2-HidroxymethylCyclopropane-1-Carboxylic Acid
Simona Timofei & Gerrit Schuurmann
Comparative Molecular Field Analysis (CoMFA) of Anionic Azo Dye-Fibre Affinities I: Gas-phase Molecular Orbital Descriptors
Simona Timofei & Gerrit Schuurmann
Comparative Molecular Field Analysis (CoMFA) of Anionic Azo Dye-Fibre Affinities II: Solution-phase Molecular Orbital Descriptors
Matjaz Zaversnik, Vladimir Batagelj & Andrej Mrvar
Analysis and Visualization of 2-Mode Networks
V. Yu. Zubarev, R. E. Trifonov & V. A. Ostrovskii & D. Moderhack
A Theoretical Study of Prototropic Tautomerism of Pyrrolotetrazole
21:00
Conference Dinner
Friday, June 29, 2001
8:30-8:45
Krunoslav Pisk, President of the Scientific Council of the Rudjer Boskovic Institute
Celebrating the 50th Anniversary of the Rudjer Boskovic Institute
Morning Session: Chemical Structure & Reactivity & Spectroscopy - Part II.
Chairman: Vitomir Sunjic
8:45-9:15
Nenad Juranic
New Controversy about the Hydrogen Bond Chemical Nature
9:15-9:45
Nenad Juranic & Slobodan Macura
Studies of Protein Hydrogen-Bonding Networks by the 15N-13C Scalar Couplings
9:45-10:15
Predrag-Peter Ilich, Slobodan Macura & Nenad Juranic
The Asymmetry of the H-bond Effects on Carbon-Nitrogen Nuclear Spin-Spin Coupling in trans-Amide
10:15-10:35 Coffee Break
Morning Session: Session on Bioinformatics (organized by Davor Juretic, Gabor Naray-Szabo, and Andrej Sali) - Part I.
Chairman: Nikola Stambuk
10:35-11:15
Peter F. Stadler
Voyages in Protein Spaces
11:15-11:45
Ernesto Estrada
Characterization of Folding Degree in Lattice and Real Proteins
11:45-12:15
Dusanka Janezic
Large Scale Macromolecular Simulations
12:15-12:45
Istvan Simon
Functionally and Structurally Relevant Residues are not Segregated in Protein
12:45
Camitro - Snacks & Drinks
Afternoon Session: Session on Bioinformatics (organized by Davor Juretic, Gabor Naray-Szabo, and Andrej Sali) - Part II.
Chairman: Branko Borstnik
16:00-16:40
Razif R. Gabdoulline, Francesca De Rienzo, Aitor Gonzalez & Rebecca C. Wade
Simultaneous 3D-Structure-Based Exploration of the Interactions of Large Numbers of Proteins in silico
16:40-17:10
Andrej Sali
Comparative Protein Structure Modeling of Genes and Genomes
17:10-17:30
Mladen Martinis, Nikola Stambuk & Josip Crnugelj
Nonlinear Dynamics in DNA Sequences
17:30-18:00 Break for Poster Discussion & Refreshments
Chairman: Istvan Simon
18:00-18:20
Branko Borstnik & Danilo Pumpernik
Tandem Repeats in Protein Coding Regions of Genes
18:20-18:40
Davor Juretic
Preferred Clusters of Basic Residues in Cytoplasmic Domains of Integral Membrane Proteins
Poster Session: Posters given below are open for discussion on Friday, June 29, 2001 from 17:30-18:10 and remain exhibited until Friday 19:30.
Session on Bioinformatics - POSTERS
Moderator: Ernesto Estrada
Bono Lucic & Nenad Trinajstic
Use of Variable Selection Algorithms in Protein Modeling
Jacek Siodmiak & Adam Gadomski
A Novel Model of Protein Crystal Growth: Kinetic Limits and Role of Double Layer
Barbel M. R. Stadler
Formal Spaces Underlying Patterns of Evolutionary Change
Michael Wolfinger, Peter F. Stadler, Ivo L. Hofacker & Christoph Flamm
Landscapes and Energy Barriers
Larisa Zoranic & Davor Juretic
Comparison of Basic Residue Clusters in Observed and Randomized Extramembrane Domains of Integral Membrane Proteins
Damir Zucic & Davor Juretic
Editing Protein Structure with GARLIC
Chemical Structure & Reactivity & Spectroscopy - POSTERS
Moderator: Hrvoj Vancik
D. N. Adamovich, T. R. Vakhitov, A. P. Volovodenko, R. E. Trifonov & V. A. Ostrovskii
The Enthalpies of Formation of Annelated Azoles and Azines
J. Cz. Dobrowolski
On Belt and Moebius Isomers of Coronene Molecule
Mitchell Friedman, Sasa Kazazic, Nenad Kezele, Leo Klasinc & William A. Pryor
Nitrate Radical Generation in Air and other Gas Mixtures for Kinetic Measurements
Pavel Hobza
Improper, Blue-Shifting Hydrogen Bond
Tomica Hrenar, Vilko Smrecki & Zlatko Meic
The Influence of Solvent on Molecular Properties of trans-N-Salicylideneaniline
Malgorzata Kurzepa, Jan Cz. Dobrowolski & Aleksander P. Mazurek
Theoretical Studies on Tautomerism of 5-Substituted Pyrazoles
S. E. Morozova, K. A. Esikov, A. A. Malin & V. A. Ostrovskii
Protolytic Equilibria of O-Acetylestrone
Marija Semialjac, Detlef Schroeder & Helmut Schwarz
Theoretical Study of Valeramide Radical-Cation Rearrangement
Anna A. Strzelczyk, Malgorzata Kurzepa, Zdzislaw Chilmonczyk, Aleksander P. Mazurek & Ingebright Sylte
Buspirone Analogues: New Agonists and Antagonists of the 5-HT1a Serotonin Receptor
Ahmet Veseli, Zeqir Shaqiri, Gani Jashari & Jahi Hoxha
A Study of 8-MOP by Means of UV Laser Pulses
Drazen Vikic-Topic
Calculation of Long Range Deuterium Isotope Effects on 13C Chemical Shifts
Drazen Vikic-Topic & Ljupco Pejov
Experimental and Computational Study of 1H and 13C NMR Isotropic Chemical Shifts of Fluoroquinolone Antibacterials - Norfloxacin and Ciprofloxacin
Saturday, June 30, 2001
Morning Session: Session on Drug Design (organized by Darko Butina, Vesna Gabelica and Tom Solmajer)
Chairman: Alan P. Marchand
9:00-9:25
Tom Solmajer
Structure-Based Design: Recent Successes and Current Issues
9:25-10:05
Manuel A. Navia
Antiviral and other Applications of Structure-Based Drug Design
10:05-10:45
Darko Butina
Importance of Modelling of ADME/Tox Properties in Drug Design
10:45-11:05 Coffee Break
Chairman: Manuel A. Navia
11:05-11:45
Ernesto Estrada
TOSS-MODE in Predicting Biological, Toxicological, and ADME Parameters of Organic Compounds
11:45-12:10
Sanja Tomic & Biserka Kojic-Prodic
A Quantitative Model for Predicting Enantioselectivity of the Pseudomonas Cepacia Lipase Toward 3-(Aryloxy)-1,2-Propanediols
12:10-12:35
D. Nadramija, I. Basic, D. Jelic & D. Verbanac
Novel Visualizations and the System for Automated Deduction of QSAR Relationships
12:35-13:00
Z. Nikolovska-Coleska, Lj. Suturkova & T. Solmajer
Mechanism-Based Inhibitors Design of Protein Tyrosine Kinases of the SRC Family
13:00-13:15 CLOSING OF THE MEETING