Sunday, June 22, 2003
20:00–23:00 REGISTRATION & WELCOME DRINK – reception desk, Hotel Lero, Dubrovnik, Iva Vojnovića 14
Monday, June 23, 2003
9:00-10:00 REGISTRATION – Inter-University Centre
Dubrovnik, Don Frana Bulića 4
9:30-9:45 OPENING CEREMONY
Ivo Banac, Director of the
Inter-University Centre, Dubrovnik
Berta Dragičević, Secretary of the Inter-University Centre, Dubrovnik
Stjepan Marčelja, Director of the Ruđer Bošković Institute, Zagreb
Krunoslav PISK, President of the Scientific Council of the Ruđer Bošković Institute, Zagreb
Ante Graovac, Director of the MCC 2003
PLENARY LECTURES
Chairman: Haruo Hosoya
9:45-10:25
Péter Pulay, Béla Paizs & Géza
Fogarasi
New results in molecular dynamics: Internal coordinate propagation
and Fock matrix dynamics
10:25-10:45
Mircea V. Diudea & Edward C. Kirby
A comment on certain eigenvalues of
polyhex cylinders
10:45-11:00 = Coffee Break
Morning Session: Session on Chemoinformatics (organized by Darko Butina) – Part
I
Chairman: Péter Pulay
11:00-11:30
Brian Hudson
Rule Extraction From Neural Networks
11:30-11:50
Matevž Bren & Josep Antoni Martín
Fernández
DISTANCES BETWEEN
COMPOSITIONS
11:50-12:00 = Coffee Break
Chairman: Darko
Butina
12:00-12:30
Olivier Lamarche & James A. Platts
Theoretical
Prediction of Solvation-Property Descriptors and Their Applications
12:30-13:00
Aziz
Yasri,
Didier BERTHELOT, Harry GIJSEN, Theo THIELEMANS, Patrick MARICHAL, Michael
ENGELS & Jan HOFLACK
REALISIS: a medicinal chemistry oriented reagent
selection, library design
13:00-13:30
Irina G. Tsygankova
Molecular
descriptors for QSPR – the physical models or mathematical constructions?
Afternoon Session: Session
on Chemoinformatics (organized by Darko Butina) – Part II
Chairman: Josef Leydold
16:00-16:20
Samarendra K. Ray
Development of electronegativity parameters and health risk
assessment due to 8 hours exposure to environmental contaminants emanating from
industrial chemicals
16:20-16:40
Ana Gallegos, Ramon Carbó-Dorca, Robert Ponec & Karel
Waisser
Similarity
approach to QSAR -
Application to antimycobacterial benzoxazines
16:40-16:50 Break
Afternoon Session: Mathematical
Chemistry & Mathematical Physics – Part I
Chairman: Edward C. KIRBY
16:50-17:20
Gottfried Tinhofer
Graph isomorphism invariants
17:20-18:20 Poster Discussion & Refreshments
18:30 Guided
Sightseeing City Tour - meeting point in
front of the IUC building
Poster Session: Posters given
below are exhibited from morning of Monday, June 23, and are open
for discussion between 17:20-18:20. After that posters should be removed.
Ingrid Abfalter, Christoph Flamm,
Ivo Hofacker
& Peter Stadler
Sequence
Design as a Graph Coloring Problem
Camille
Stephan-Otto Attolini,
Christoph Flamm
& Peter F. Stadler
Dynamics
of RNA-Based
Replicator Networks
Alexandru T. Balaban, Dejan
Plavšić & Milan Randić
DNA invariants based on nonoverlapping triplets of nucleotide bases
Branimir Bertoša, István Kolossváry, Biserka Kojić-Prodić
& Sanja Tomić
Molecular
Modelling and 3D QSAR, Study on Burkholderia cepacia Catalysed Resolution of Diverse
Secondary Alcohols
Josipa Cvek
& Sonja Nikolić
QSPR OF ALKENES
Jožica Dolenc, Urban Borštnik, Milan Hodošček,
Dušanka Janežič & Jože Koller
A
theoretical study of netropsin complexes with B-DNA: A DFT QM/MM approach
Claudia Fried, Wim Hordijk,
Sonja J. ProhaskA, Claus R. Stadler & Peter F. Stadler
The
Footprint Sorting Problem
Kurt Grünberger & Peter Schuster
A 3D-model
for coarse grained structure prediction of
RNA
Károly Héberger & Orsolya Farkas
Prediction of
Rate Constants for Additions of Various Radicals on Styrene using Partial Least
Squares
Alina Heghes, Corima Seiman, Doina Ghiran & Dan Ciubotariu
APPLICATION OF THE MTD
METHOD AND MOLECULAR MODELLING TO THE STUDY OF ANTIBACTERIAL ACTIVITY OF A
SERIES OF 6-AMINOQUINOLONES
Ulrike Langhammer, Andreas Wernitznig & Peter Schuster
The relay series - A model for RNA optimization
Stjepan Lugomer,
Aleksandar Maksimović,
Branka
Mihaljević, Atilla L. Tóth & Enikő Horváth
Coherent Selforganization of Target
Surface in Laser-Matter Interactions
Rainer Machne, Ivo Hofacker, Christoph
Flamm & Peter Stadler
The VIENNA RNA PACKAGE - RNA Secondary Structure Prediction and Comparison
Ulrike Mückstein
Topological structure of RNA networks
Gregor Obernosterer,
Andrea Tanzer, Ivo Hofacker,
Peter Stadler, Matthias Höchsmann
Searching Genomes for small temporal RNA
Alexander L. Osipov
Methods for Classification of Chemical Compounds by the Degree
of Toxity
Darko Roglić
Self-Optimizing Evolvability Protocol
Corina Seiman, Remus Nuţiu, Dan Ciubotariu, Daniel - Marius Duda,
Dan Dragoş & Dorina Branea
Comparative Quantitative
Structure-Activity Relationship on Pyrrole Derivatives with anti-HIV Activity
Nikola Štambuk, Duška Tješić-Drinković, Dorian Tješić-Drinković, Paško Konjevoda
& Biserka Pokrić
Cytoprotective effects of two repetitive pro-opiomelanocortin motifs
Ting Wang, Sanja
Tomić, Razif
Gabdoulline & Rebecca Wade
Comparative Binding Energy (COMBINE) Analysis of Barnase-Barstar Interfacial Mutants
HYDROPHOBIC
MOMENTS OF VOLTAGE SENSORS IN CATION CHANNE
Tuesday, June 24, 2003
Morning Session: Session
on Bioinformatics – Part I (organized by István Simon and
Peter F. Stadler)
Chairman: Peter F. Stadler
8:30-9:10
Éva Tüdős, András Fiser, Ágnes Simon, Zsuzsanna Dosztányi,
Mónika Fuxreiter, Czaba Magyar, Gábor E. Tisnády & István Simon
Properties and roles of non-covalent crosslinks in proteins
9:10-9:40
Nenad Juranić & Slobodan Macura
Modeling Protein Structure from Hydrogen‑Bond Chains
9:40-10:00 = Coffee Break
Chairman: István
Simon
10:00-10:20
Ana Jerončić & Davor Juretić
Homology
of cation channel pore domains
10:20-10:50
Paško
Županović & Davor
Juretić
Electrical
circuit analogy for enzymatic cycle kinetics
10:50-11:00 Break
Chairman: Davor
Juretić
11:00-13:00
Workshop on
Computational Chemistry and Model Building
Afternoon
Session: Session
on Drug Discovery (organized by Darko Butina)
Chairman: Mira Grdiša
16:00-16:30
Eric Jamois, Chien Lin & Marvin
Waldman
Design of Focused and Restrained Subsets from Extremely Large
Virtual Libraries
16:30-17:00
Bono Lučić, Damir Nadramija, Ivan Bašic & Nenad Trinajstić
Development
of Simple and Accurate Quantitative Structure-Aqueous
Solubility Models for Early ADME Evaluation in Drug Discovery
17:00-17:20 Refreshments
Chairman: Nenad Juranić
17:20-18:00
Is Caco-2 screen good model for Human Intestinal Absorption
18:00-18:20
Mira Grdiša
New
approach to drug delivery into the cells
18:20-18:50
Farah T.T. Huque
Profiling
Passive Absorption Through Artificial Membranes
21:30
Concert dedicated to prof. HaRuo Hosoya
Nataša
Klasinc-Lončar & Miroslav Lončar,
guitar duo
Wednesday, June 25, 2003
PLENARY LECTURE
Chairman: Jerzy Cioslowski
8:30:9:10
Haruo Hosoya, Fuyuko Kido, Sumio Tokita
& Umpei Nagashima
Analytical Expressions of Atomic and Hybridized Orbitals in n-Dimensional Worlds
Morning Session: Session
on Bioinformatics – Part II (organized by István Simon and
Peter F. Stadler)
Chairman: Branko Borštnik
9:10-9:50
Peter F. Stadler
Large-Scale Analysis of Phylogenetic Footprints
9:50-10:20
Christoph Flamm
Analyzing RNA Secondary Structure using the Vienna RNA
Package
10:20-10:40 = Coffee Break
Chairman: Christoph
Flamm
10:40-11:10
Branko Borštnik & Danilo
Pumpernik
Elucidation
of DNA
slippage mechanisms by the analyses of genome data
11:10-11:30
Nikola
Štambuk
& Paško Konjevoda
New algorithm for the protein fold prediction
11:30-11:50
Jörg
Galle
Growth regulation of epithelial cell populations
12:00
EXCURSION meeting point in
the front of the IUC building
21:30
Concert
Mateo
KATULIĆ, Bass-Baritone & Miroslav
LONČAR, Guitar
Thursday, June 26, 2003
Morning Session: Computational Chemistry & Computational Physics
Chairman: Gábor Keresztury
8:30-9:10
Géza
Fogarasi
& Peter G. Szalay
Tautomerism and interaction with water in cytosine: a high-level ab initio study
9:10-9:40
Ray Hefferlin
Mining
Internuclear Separations for 1,000 Diatomic Molecules
Chairman: Géza Fogarasi
10:00-10:40
Tomislav
P. Živković
Interaction of an isolated state with the
known infinite-dimensional quantum system
10:40-11:20
Nenad Raos & Lora Žuža-Mak
CLUSTER ANALYSIS AS A TOOL
FOR MOLECULAR FRAGMENTATION IN THE SEARCH OF LOW-ENERGY CONFORMATIONS BY THE
OVERLAPPING SPHERES METHOD
11:20-11:40
CALCULATED ENTHALPIES OF
FORMATION FOR MOLECULES CONTAINING HYDROGEN, BROMINE AND SOME FIRST AND SECOND
ROW ATOMS
11:40-12:00
= Coffee Break
Chairman: Hrvoj Vančik
12:00-12:20
Leandra Vranješ & Srećko Kilić
Helium
molecules in three-dimensional space
12:20-12:40
Mustapha AZREG-AĎNOU
When
the temperature & pressure drop!
12:40-13:00
Theory of Yb-
and Eu-based
intermetallics with unstable 4f-shells
13:00-13:20
Ali Reza Ashrafi
GAP - A Useful Package for Computational Chemistry
Afternoon
Session: Mathematical
Chemistry & Mathematical Physics – Part II
Chairman: Tomislav Živković
15:00-15:30
Boris Hollas
Asymptotically independent topological indices on random
trees
15:30-15:50
Darko Veljan & Damir Vukičević
On
acyclic molecular graphs with prescribed number of edges that connect vertices
of given degrees
15:50-16:10
Iván Raisz & Péter
Raisz
MATHEMATICAL MODEL FOR
CONTAMINATION OF SURFACE WATERS
16:10-16:20 Refreshments
16:20-17:20
Josef Leydold
Course on
Discrete Schrödinger Operators and Nodal Domain
Theorems
17:20-17:40 Refreshments
Afternoon Session: Chemical
Structure, Reactivity & Spectroscopy – Part I
Chairman: Leo Klasinc
17:40-18:20
Gábor Keresztury & Tom Sundius
Computational methods in vibrational spectroscopy: predicting band
polarization properties
18:20-18:50
Zlatko Meić & Tomica Hrenar
Use of Isotopic Substitution in Vibrational Analysis
18:50-19:10
George P. Shpenkov
Intra-Atomic Structure of Carbon and Its Compounds
21:00
Conference Dinner
Friday, June
27, 2003
Morning
Session: Mathematical Chemistry &
Mathematical Physics – Part III
Chairman: Nenad Trinajstić
8:30-8:50
Ali Reza Ashrafi & Masood Hamadanian
The Full Non-Rigid Group Theory for TetraaminoPlatinum(II)
8:50-9:10
Shyam S. Kamath & R. S. Bhat
DOMINATION IN
SEMIGRAPHS
9:10-9:30
Ghorban Ali Moghani
Computation Methods for Generating of some Sporadic Groups and some useful ways for calculation of Character
Tables
Prabhat K. Sahu & Shyi-Long
Lee
Enumeration
of Graph (Molecule) Signature Using Chemical Signed Graph Theory
9:50-10:00 = Coffee Break
Morning Session: Session on Bioinformatics – Part III (organized by István Simon and
Peter F. Stadler)
Chairman: Dušanka Janežič
10:00-10:40
Alessandro Pintar & Sándor Pongor
Atom depth in protein structure, function, and folding
Morning Session: Chemical Structure, Reactivity & Spectroscopy – Part II
Chairman: Alessandro Pintar
10:40-11:20
Jürgen Eckert
Synergy between Neutron Scattering Experiments and
Computational Studies on Porous Materials
11:20-11:50
Hrvoj Vančik, Vesna Šimunić-Mežnarić,
Ernest Meštrović, Dražen Vikić-Topić
& Kaja Lukić
Nitrosobenzene Library: Dimerization, Cross-linking,
Phase Transformation and Molecular Logic
11:50-12:00 = Coffee Break
Chairman: Jürgen Eckert
12:00-12:40
Siân T. Howard
Parameterized
methods for bond energies
12:40-13:10
Dušanka Janežič, Matej Praprotnik
& Franci
Merzel
Analytical
Treatment of High-Frequency Motions in Molecular Dynamics Integration
13:15 IUC - Reception
Afternoon Session: Nanosciences – Part I
16:00-18:00
Course on Fullerenes, nanotubes,
and endohedral complexes
18:00-19:00 Poster
Discussion & Refreshments
Poster Session: Posters given
below are exhibited from morning of Friday, June 27, and are open
for discussion between 18:00-19:00. After that
posters should be removed.
Franziska Berger, Christof
Flamm, Petra M. Gleiss, Josef Leydold, Peter F. Stadler
Counterexamples
in Chemical Ring Perception
Stanislav Frančišković-Bilinski, Halka Bilinski,
Darko Tibljaš
& Gerd Rantitsch
DIFFERENCES BETWEEN ELEMENTAL
ASSOCIATION IN TWO SEDIMENT FRACTIONS FROM IDRIJCA, BAčA AND SOčA
RIVERS, EXPLAINED BY PRINCIPAL COMPONENT ANALYSIS (PCA)
Ray Hefferlin & Rowena Ong
MAPPING FOUR-ATOMIC MOLECULES
AND THEIR DATA IN OCTAHEDRAL COORDINATES
Michał H. Jamróz & Jan Cz. Dobrowolski
Experimental and Theoretical Vibrational Spectra of the ((CH3)3P)2ClRhCO
Catalyst
Michał H. Jamróz, Sławomir
Ostrowski & Jan Cz. Dobrowolski
Modeling
of a Methane Reaction on Rh-catalyst
Dušanka Janežič, Milan Hodošček, Ksenija
Poljanec, Matej
Penca & Ivar
Ugi
Quantum
Chemical Calculations of Energetic Levels of Intermediates in U-4CR
Małgorzata Jarońizyk, Jan Cz.
Dobrowolski & Aleksander
P. Mazurek
Tautomerism
of 1,3-diphospholes. A DFT study
Goran Kovačević & Aleksandar Sabljić
Addition
of OH
radical to fluorobenzene and chlorobenzene
Ranka Kubiček, Jozo Budimir, SnježanaMarić, Hatidža Pašalić & Amira Cipurković
COMPARISON
OF THE EXTRACTION EFFICIENCY OF SOME METAL CATIONS BY CROWN ETHERS
István László
Geometric
and electronic structure of nanotubes
Ante Miličević, Sonja
Nikolić & Nenad Trinajstić
On
Variable Zagreb Indices
Wojciech P. Ozimiński, Jan Cz. Dobrowolski & Aleksander P. Mazurek
DFT studies
on tautomerism of C5-substituted 1,2,4-triazoles
Joanna E. Rode & Jan
Cz. Dobrowolski
VCD technique
in determining intermolecular H-bond geometry: a DFT study
Andrzej Sikorski & Piotr Romiszowski
Dynamics
of star-branched polymer brushes
Andrzej Sikorski & Piotr Romiszowski
Properties of grafted
amphiphilic chains - A Monte Carlo study
Olivera Šauperl, Karin Stana-Kleinschek, Majda
Sfiligoj-Smole, Bojana VonČina
& Volker Ribitch
Influence
of the mercerization on the electrokinetical Properties of cotton cellulose
crosslinked with 1, 2, 3, 4 butanetetracarboxylic acid (BTCA)
Lora Žuža-Mak & Nenad Raos
USE OF
CONFORMATIONAL DIFFERENCES BETWEEN IDENTICAL PARTS OF MOLECULE IN THE SEARCH OF
LOW-ENERGY CONFORMATIONS BY THE OS METHOD
Saturday, June 28, 2003
Morning Session: Chemical
Structure, Reactivity & Spectroscopy – Part III
Chairman: Milorad Milun
9:00-9:40
Christoph Rücker, Gerta Rücker & Steven H. Bertz
Organic Synthesis – Art or Science?
9:40-10:20
Leo Klasinc, Saša Kazazić, Sean P.McGlynn, Dunja Srzić & Maria G. H.
Vicente
GAS PHASE
REACTIONS OF METAL MONOCATIONS WITH PORPHYRINS
10:20-10:30 = Coffee Break
Morning Session: Nanosciences – Part II
Chairman: Krunoslav PISK
10:30-11:00
Milorad Milun
Nanoscience
and nanotechnology related activities in Croatia
11:00-11:20
István Lukovits
ENUMERATION OF CONJUGATED
CIRCUITS IN NANOTUBES
11:20-11:30 = Coffee Break
Chairman: István Lukovits
11:30-11:50
Mircea V. Diudea, Ioan Silaghi-Dumitescu & Ante Graovac
Periodic
Cages
11:50-12:30
Krunoslav Pisk
On
Quantum Computers
12:30-12:40 CLOSING OF THE MEETING