|
MATH/CHEM/COMP 2004 Program
Program of the Nineteenth International Course &
Conference on the Interfaces among Mathematics, Chemistry & Computer
Sciences
Sunday, June 20, 2004
20:00–23:00 REGISTRATION & WELCOME DRINK – reception desk, Hotel
Lero, Dubrovnik, Iva Vojnovića 14
Monday, June 21, 2004
9:00-10:00 REGISTRATION – Inter-University Centre
Dubrovnik, Don Frana Bulića 4
Edward C. Kirby
10:15-10:30= Coffee
Break
Morning Session: Session
on Chemoinformatics (organized by Darko Butina)
Gerrit Schüürmann
Darko Butina
Performance
of Kier-Hall e-states descriptors in
QSAR of multi‑functional
molecules
Matevž
Pompe, Milan Randić
Anti-connectivity in
QSAR studies
11:50-12:10 = Coffee Break
Morning Session: Session on Drug
Design
(organized
by Darko Butina) – Part I
12:10-12:50
Jürgen Harter
Connecting
Biology & Chemistry - Using Ontologies
12:50
Afternoon Session: Session on Drug
Design
(organized
by Darko Butina) – Part II
Chairman:
Mira Grdiša
16:00-16:30
Donatella
Verbanac, Dubravko Jelić, Sanja
Koštrun, Višnja
Stepanić, Dinko Žiher
Quo
vadis drug discovery?
16:30-17:00
Darko Butina
Use
of chemical similarity in drug discovery
17:00-17:10 Break
Afternoon Session: Session on Drug
Testing
(organized
by Mira Grdiša & Paško Konjevoda)
Chairman: Donatella Verbanac
17:10-17:30
Mira Grdiša
PROTEIN
TRANSDUCTION AS A TOOL FOR DELIVERING OF DRUGS INTO
THE CELLS
Dorian Tješić-Drinković, Nikola Štambuk, Duška Tješić-Drinković,
Paško Konjevoda, Biserka Pokrić
Met-enkephalin effects on the histamine induced bronchoconstriction in
guinea-pigs
Irena Mudri, Slobodan Rendić,
Paško Konjevoda
Mohammad J. Pourvaghar
The
Effect of a Certain Activity on Triglyceride and Cholesterol Blood Serum
18:30 GUIDED CITY TOUR - meeting point in
front of the Inter‑University Centre (IUC) building, Don Frana
Bulića 4
Tuesday, June 22, 2004
Morning Session: Session on
Bioinformatics: Structural Biology (organized by István Simon and
Peter F. Stadler) – Part
I
Jürgen Sühnel New Insights into Protein Structure form Structural Bioinformatics Approaches
András Fiser
Protein
structure modeling and the Protein Structure Initiative
Chairman: András Fiser
10:10-10:50
Éva Tüdős, István
Simon
Redox
state of residue Cys: which kind of information is stored in the
sequential vicinity of these residues?
10:50-11:10
Christina Witwer, Ivo L.
Hofacker, Peter F. Stadler
Prediction
of Consensus RNA Secondary Structures
Including Pseudoknots
11:10-11:40
Davor
Juretić, Paško Županović
Enzyme
evolution and entropy production
Chairman: Paško Konjevoda
11:50-12:20
Jörg Reichardt, Stefan Bornholdt, Peter Ahnert
Managing
the Complexity of Biomedical Information
Course
Chairman: Jürgen Harter
12:20-13:00
Hrvoj Vančik
Course in Philosophy of Chemistry
Afternoon Session: Session on Bioinformatics:
Structural Biology (organized by István Simon and Peter F. Stadler) – Part
II
Course
Chairman: Nikola Štambuk
16:00-17:30
Ivo Hofacker
Afternoon Session: Graph Theory – Part I
Sandi Klavžar, Petra Žigert
17:50-18:50 Poster Disscussion
& Refreshments
Moderator: Josef LeydolD
21:30 Concert dedicated to Dr. Edward C. Kirby in happy celebration of his birthday
Hotel
Lero, Iva Vojnovića 14
Poster Session: Posters given below are exhibited from morning of Tuesday, June 22, and are open
for discussion between 17:50-18:50. After that posters should be removed.
Moderator: Josef LeydolD
Carsten
Baldauf, Robert Günther,
Hans‑Jörg Hofmann
Side
Chain Control of Folding into Mixed Peptide Helices
Stephan H. F. Bernhart, Ivo L. Hofacker, Peter F. Stadler
PM_Match - A new way to align RNA structures
Neva Bešker, Claudio
Anselmi, Pasquale De Santis
Systematic
Search of Possible Compact Nucleosome Structures
Michael Clausen, Axel Mosig A Generic Framework for Geometrically Matching Molecular Shapes
Claudia Fried, Peter Ahnert,
Peter F. Stadler
Distribution
of SNPs in Genes, Phylogenetic Footprints and Non‑Coding
Regions
Ana Jerončić, Davor Juretić
Database
of pore domain models from cationic channels
Jelena
Kašnar-Šamprec, Ljubica Glavaš-Obrovac, Marina Pavlak, Nikola
Štambuk, Paško Konjevoda, Biserka
Žinić
Synthesis,
Spectroscopic Characterization and Biological Activity of N-1-Sulfonylcytosine
Derivatives
Sandra Kraljević,
Nikola Štambuk, Marijeta Kralj, Paško Konjevoda
Met-enkephalin
and Naloxone Effects on Head and Neck Squamous Cell Carcinoma Cell Lines
Matthias Kruspe, Dirk Drasdo
Evolution
of artificial gene regulation networks for the control of cell‑motion and
cell‑cell‑interaction
Ivana Lojkić, Paško Konjevoda, Zdenko Biđin, Biserka Pokrić
The differentiation of virus strains by restriction
enzyme analysis and determination of strain similarities
Ulrike Mückstein, Kurt Grünberger
Shadows
and Intersections of RNA Secondary Structure
Stefan Müller, Christoph Flamm, Peter Schuster
A
Minimal Model for Gene Regulatory Networks
Debnath Pal, Manfred S. Weiss, Jürgen Sühnel
The
Nest/Egg Motif in Proteins
Piotr Romiszowski, Andrzej Sikorski Computer simulation of polypeptide motion Piotr Romiszowski, Andrzej Sikorski Static and dynamic properties of branched polymers
Camille Stephan‑Otto
Attolini, Peter
F. Stadler
Evolving
towards the hypercycle
Roman R. Stocsits, Ivo L. Hofacker, Peter F. Stadler
Alignments
of Partly Coding Regions: The code2aln – Project
Nikola Štambuk, Duška Tješić-Drinković, Ana Votava-Raić,
Paško Konjevoda, Dorian Tješić‑Drinković, Lana Mađerčić
Molecular
Modelling of Bioactive
Gluten Peptides and Related T-cell Receptors
Andrea Tanzer, Peter Stadler
Statistical
evidence for specific expansion of the miRNA repertoire in vertebrates
Paško
Županović, Edita Zenčić,
Davor Juretić,
Srećko
Botrić
Stationary
processes in dilute gases and the maximum entropy production principle
Wednesday,
June 23, 2004
Morning Session: Session on
Bioinformatics: Sequences & Phylogeny
(organized
by
István Simon
and Peter F. Stadler) –
Part III
Daniel Merkle, Martin Middendorf
Matthias Bernt, Daniel Merkle, Martin Middendorf
Solving the Multiple Genome Rearrangement Problem
with Common Intervals
Nikola
Štambuk, Paško Konjevoda, Nikola
Gotovac
New
Binary Algorithm for the Prediction of Protein Folding Types
10:00-10:40
Peter
F. Stadler
Gene Phylogenies of non‑coding RNAs
10:40-11:00
Jörg
Galle, Gernot Schaller
Quantitative individual based models of multicellular
growth processes?
11:00-11:20
Sonja
Prohaska
Relative Rate Tests for Conserved Non‑Coding
Sequences
Morning
Session: Mathematical Chemistry & Physics
11:20-12:00
Howard
M. Lee
Love in van der Waals equation
12:00 EXCURSION - meeting point in
front of the Inter‑University
Centre (IUC) building, Don Frana Bulića
4
Thursday, June 24, 2004
Morning Session: Session on
Bioinformatics: Bridge to Graph Theory (organized by
István Simon
and Peter F. Stadler) –
Part IV
Milan Randić
Željko Bajzer, Milan Randić
Graph-theoretic
approach to characterizaton of proteome maps
9:30-9:50 = Coffee Break
Morning Session: Graph Theory: Bridge to Nanosciences (organized by Ante Graovac) – Part
II
9:50-10:20
Erwin Lijnen, Arnout Ceulemans
Generation
and symmetry classification
of 2‑cell embeddings:
A method to predict new molecular structures
10:20-10:50
István László
Topological
description of single-wall carbon nanotube junctions
10:50-11:10
= Coffee Break
Morning
Session: Quantum Chemistry & Physics – Part I
Milorad Milun
Robert Ponec, Gleb Yuzhakov, David L. Cooper
Electron reorganization in chemical reactions. Strucural chenges from the analysis of bond order
profiles
Tomislav P. Živković
Exact treatment of the interaction of an
isolated state with the known infinite‑dimensional quantum system
Afternoon
Session: Quantum
Chemistry & Physics – Part II
Jerzy
Cioslowski, Katarzyna Pernal
16:40-17:00
Break
17:00-17:30
Veljko zlatić
Thermoelectric
properties of heavy fermions
17:30-18:00
Ghorban
Ali Moghani, Ali Reza Ashrafi
SYMMETRY PROPERIES OF SOME
MOLECULES
18:00-19:00 Poster Disscussion & Refreshments
21:00 Conference Dinner, YACHT CLUB ORSAN, Ivana Zajca 2
Poster Session: Posters given below are exhibited from morning of Thursday, June 24, and are open
for discussion between 18:00-19:00. After that posters should be removed.
Yoganand Balagurunathan, Stanislav Frančišković-Bilinski
Granulometric roundness parameter
determined on model and natural sediment grains, suggested as a possible
sphericity index
Halka Bilinski, Stanislav Frančišković-Bilinski, Darko
Hanžel, Gábor Szalontai, László
Horvath
Comparative methods for characterization of alumino‑silicates
in stream sediments
Tomislav Biljan, Zlatko Meić, Sanda Rončević
Non-vibrational features in NIR FT‑Raman spectra of lanthanide sesquioxides
Tomislav Cvitaš, Nenad Kezele, Leo Klasinc, Matevž Pompe, Glenda
Šorgo, Marjan
Veber
Frequency
analysis of long term
Marco D´ Abramo, Alfredo Di Nola, Massimiliano Aschi , Andrea Amadei
Calculation
of the Optical Rotatory Dispersion of solvated molecules by means of the Perturbed Matrix Method
Gergely
Dezső, Imre Bálint, Iván Gyémánt
Simultaneous
optimization of exactly N-representable density matrix and its geminal basis
Saša Kazazić, Leo Klasinc,
Bogdan Kralj, Dunja Srzić, Ljerka Tušek‑Božić,
Dušan Žigon
Investigation
of liquid and gas phase ligation of metal ions with crown ethers by mass
spectrometry
Edward C. Kirby
On visualizing carbon cages
Bono Lučić,
Dragan Amić,
Marjana Novič,
Damir Nadramija, Ivan Bašic
Improved
structure-toxicity relationships for aquatic toxicity of environmental
pollutants
Bono Lučić,
Damir Nadramija, Ivan Bašic, Dean Nasteski, Dragan Amić, Nenad
Trinajstić
Simplified
structure-solubility relationships for early ADME
evaluation in drug discovery
Ante Miličević, Sonja Nikolić, Nenad
Trinajstić
Coding
and Ordering Kekulé Structures
Svetlana E. Morozova,
Andrei V. Komissarov, Kirill A. Esikov, Vladimir A. Ostrovskii
Acidity
of linear polycyclic tetrazole compounds
Sonja Nikolić, Marica Medić-Šarić,
Julija Matijević-Sosa,
Marko Puzović
QSAR Study of Phthalimide Derivatives
Alen
Orbanić, Marko Boben,
Gašper Jaklič,
Tomaz Pisanski
Algorithms
for drawing polyhedra from 3‑connected planar graphs
Igor Pesek, Aleksandar Vesel
Drawing the resonance graphs of catacondensed
benzenoid graphs
Milan Randić, Nabamita Basak, Dejan Plavšić
Novel Graphical Matrix and
Distance‑Based Molecular Descriptors
Nenad Raos
Estimation
of Stability of Coordination Compounds by Overlapping Spheres Method
Guillermo Restrepo, José L. Villaveces From Dendrograms to Topology
Vilko Smrečki, Norbert Müller
DFT Calculation of NMR CSA Tensors
Kurt Varmuza, Wilhelm Demuth,
Heinz Scsibrany
Binary
substructure descriptors for organic compound
Friday, June
25, 2004
Morning
Session: Modelling in Sciences
Alina A.
Suzko
Matevž
Bren, Vladimir Batagelj
MixeR package for
compositional data analysis
Stanislav Frančišković‑Bilinski
A
mathematical model relating stream sediment geochemistry and the Kupa River
drainage basin lithology
10:20-10:50
Victor S. Adamchik
Integrals
associated with the Potts model
Morning
Session: Drawings & Languages
Milan Randić
Universal Languags of the Past and the Present
Marko Boben, Alen
Orbanić, Tomaž Pisanski
Drawing graphs on torus
Aleksander Vesel
CHARACTERIZATION OF THE
RESONANCE GRAPHS OF CATACONDENSED HEXAGONAL GRAPHS
13:00 IUC – Reception, Inter‑University Centre, Don Frana
Bulića 4
Afternoon Session: Chemistry &
Spectroscopy
Attila G. Császár,
Viktor Szalay, Gábor Czakó
First-principles
rovibrational spectroscopy
Urban Bren, Jože Koller, Milan Hodošček
Optimization
of Empirical Force Field Parameters for Netropsin
16:50-17:00
Break
17:00-17:30
Vladimir A. Ostrovskii
17:30-18:00
Tomislav Cvitaš, Leo Klasinc, Nenad
Kezele, Sean P. McGlynn, William A. Pryor
How
dangerous is surfacial ozone?
Mateo KATULIĆ,
Bass-Baritone & Diana Haller,
Piano
Saturday, June 26, 2004
Morning Session: Graph Theory:
Applications to Chemistry
– Part IV
Josef Leydold, Türker Biyikoglu
Faber-Krahn
Type Inequalities for Trees
Janez
Žerovnik
On modified Wiener indices
Damir Vukičević, Ante Graovac
Valence Connectivity Versus Randić, Zagreb and Modified Zagreb
Index: A Linear Algorithm to Check Discriminative Properties of Indices in
Acyclic Molecular Graphs
Damir Vukičević, Ivan Gutman
Almost all Trees and Chemical
Trees Have Equiseparable Mates
|