The Nineteenth International Course & Conference on the Interfaces among Mathematics, Chemistry & Computer Sciences

 

June 21-26, 2004, Dubrovnik, Croatia

was held under the joint auspices of

Inter-University Center, Dubrovnik, Croatia
Rugjer Boskovic Institute, Zagreb, Croatia
University of Zagreb, Zagreb, Croatia
University of Split, Split, Croatia
International Society for Mathematical Chemistry
and
International Society for Theoretical Chemical Physics




stripe
Scientific Committee
stripe

T. Braun (Budapest) R. Ponec (Prague)
J. Brickmann (Darmstadt) M. Randic (Des Moines)
D. Butina (Cambridge) H. Sachs (Ilmenau)
J. Cioslowski (Tallahassee) I. Simon (Budapest)
H. Hosoya (Tokyo) P. F. Stadler (Leipzig)
P. Fowler (Exeter) D. Svrtan (Zagreb)
D. J. Klein (Galveston) N. Trinajstic (Zagreb)
S. McGlynn (Baton Rouge) I. Ugi (Garching)
W. A. Milne (Williston) H. Vancik (Zagreb)
V. A. Ostrovskii (St. Petersburg) D. Veljan (Zagreb)
   
   

 


stripe
Organizing Committee
stripe

M. V. Diudea (Cluj) D. Plavsic (Zagreb)
A. Graovac (Zagreb), director B. Pokric (Zagreb)
D. Janezic (Ljubljana) V. Smrecki (Zagreb)
E. C. Kirby (Pitlochry), co-dir. N. Stambuk (Zagreb)
I. Lukovits (Budapest) D. Vikic-Topic (Zagreb), co-dir.
T. Pisanski (Ljubljana), co-dir. J. Zerovnik (Maribor)
   
   
   

 

 


stripe
Scientific Program
stripe


The conference covered recent developments in mathematical and computational chemistry and physics with a due respect to applications in materials sciences, drug and vaccine design, genetics and proteins studies, etc. The conference program included invited lectures, contributed oral presentations and posters. The course part coverd the introductory lectures to the topics presented in the conference part.

A series of special sessions were accommodated within the conference: Sessions on Chemoinformatics & Drug Discovery (organized by D. Butina, darko.butina@chemomine.co.uk) and Session on Bioinformatics (organized by I. Simon, simon@enzim.hu & P. F. Stadler, stadler@bioinf.uni-leipzig.de).

 

 

 


 

LIST OF LECTURES, POSTERS AND COURSES

 


 

LECTURES

 

  

Victor S. Adamchik

Integrals Associated with the Potts Model

 

Željko Bajzer, Milan Randić

Graph-Theoretic Approach to Characterizaton of Proteome Maps

 

Matthias Bernt, Daniel Merkle, Martin Middendorf

Solving the Multiple Genome Rearrangement Problem with Common Intervals

 

Marko Boben, Alen Orbanić, Tomaž Pisanski

Drawing Graphs on Torus

 

Matevž Bren, Vladimir Batagelj

Mixer Package for Compositional Data Analysis

 

Urban Bren, Jože Koller, Milan Hodošček

Optimization of Empirical Force Field Parameters for Netropsin

 

Darko Butina

Use of Chemical Similarity in Drug Discovery

 

Darko Butina

Performance of Kier-Hall e-States Descriptors in QSAR of Multi‑Functional Molecules

 

Jerzy Cioslowski, Katarzyna Pernal

Density Matrix Functional Theory

 

Attila G. Császár, Viktor Szalay, Gábor Czakó

First-Principles Rovibrational Spectroscopy

 

Tomislav Cvitaš, Leo Klasinc, Nenad Kezele, Sean P. McGlynn, William A. Pryor

How Dangerous is Surfacial Ozone?

 

Mircea V. Diudea, Istvan Lukovits, Ante Graovac

Perfect Clar Structures by Capra Operation

 

András Fiser

Protein Structure Modeling and the Protein Structure Initiative

 

Stanislav Frančišković‑Bilinski

A Mathematical Model Relating Stream Sediment Geochemistry and the Kupa River Drainage Basin Lithology

 

Jörg Galle, Gernot Schaller

Quantitative Individual Based Models of Multicellular Growth Processes?

 

Mira Grdiša

Protein Transduction as a Tool for Delivering of Drugs into the Cells

 

Jürgen Harter

Connecting Biology & Chemistry - Using Ontologies

 

Davor Juretić, Paško Županović

Enzyme Evolution and Entropy Production

 

Sandi Klavžar, Petra Žigert

Fibonacci Cubes are the Resonance Graphs of Fibonaccenes

 

István László

Topological Description of Single-Wall Carbon Nanotube Junctions

 

Howard M. Lee

Love in van der Waals Equation

 

Josef Leydold, Türker Biyikoglu

Faber-Krahn Type Inequalities for Trees

 

Erwin Lijnen, Arnout Ceulemans

Generation and Symmetry Classification of 2‑Cell Embeddings: A Method to Predict New Molecular Structures

 

István Lukovits

Resonance Energy in Graphite

 

Daniel Merkle, Martin Middendorf

Combines Phylogenies: Hosts and their Parasites

 

Milorad Milun

Quantization of Electrons in Ultrathin Metallic Films

 

Ghorban Ali Moghani, Ali Reza Ashrafi

Symmetry Properies of Some Molecules

 

Irena Mudri, Slobodan Rendić, Paško Konjevoda

Analysis and Planing of Experiments with Enzyme Inhibitors

 

Vladimir A. Ostrovskii

New Horizon of Tetrazol Chemistry

 

Matevž Pompe, Milan Randić

Anti-Connectivity in QSAR Studies

 

Robert Ponec, Gleb Yuzhakov, David L. Cooper

Electron Reorganization in Chemical Reactions. Strucural Chenges from the Analysis of Bond Order Profiles

 

Mohammad J. Pourvaghar

The Effect of a Certain Activity on Triglyceride and Cholesterol Blood Serum

 

Sonja Prohaska

Relative Rate Tests for Conserved non‑Coding Sequences

 

Milan Randić

Universal Languages of the Past and the Present

 

Milan Randić

Novel Graphical Representations of DNA Sequences as a Map

 

Jörg Reichardt, Stefan Bornholdt, Peter Ahnert

Managing the Complexity of Biomedical Information

 

Gerrit Schüürmann

Quantum Chemical Parameters for Structure‑Activity Relationships – Mechanistic Interpretation and Dependence on the Level of Theory

 

Peter F. Stadler

Gene Phylogenies of non‑Coding RNAs

 

Jürgen Sühnel

New Insights into Protein Structure form Structural Bioinformatics Approaches

 

Alina A. Suzko

Exactly Solvable Models for Investigation of Dynamics

 

Nikola Štambuk, Paško Konjevoda, Nikola Gotovac

New Binary Algorithm for the Prediction of Protein Folding Types

 

Dorian Tješić-Drinković, Nikola Štambuk, Duška Tješić-Drinković, Paško Konjevoda, Biserka Pokrić

Met-enkephalin Effects on the Histamine Induced Bronchoconstriction in Guinea-Pigs

 

Éva Tüdős, István Simon

Redox State of Residue Cys: Which Kind of Information is Stored in the Sequential Vicinity of these Residues?

 

Donatella Verbanac, Dubravko Jelić, Sanja Koštrun, Višnja Stepanić, Dinko Žiher

Quo Vadis Drug Discovery?

 

Aleksander Vesel

Characterization of the Resonance Graphs of Catacondensed Hexagonal Graphs

 

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

 

Christina Witwer, Ivo L. Hofacker, Peter F. Stadler

Prediction of Consensus RNA Secondary Structures Including Pseudoknots

 

Veljko Zlatić

Thermoelectric Properties of Heavy Fermions

 

Janez Žerovnik

On Modified Wiener Indices

 

Tomislav P. Živković

Exact Treatment of the Interaction of an Isolated State with the Known Infinite‑Dimensional Quantum System

 

 

 

 

 

POSTERS

 

  

Yoganand Balagurunathan, Stanislav Frančišković-Bilinski

Granulometric Roundness Parameter Determined on Model and Natural Sediment Grains, Suggested as a Possible Sphericity Index

 

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

 

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

 

Michael Clausen, Axel Mosig

A Generic Framework for Geometrically Matching Molecular Shapes

 

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

 

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

 

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

 

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

 

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

 

Ulrike Mückstein, Kurt Grünberger

Shadows and Intersections of RNA Secondary Structure

 

Stefan Müller, Christoph Flamm, Peter Schuster

A Minimal Model for Gene Regulatory Networks

 

Sonja Nikolić, Marica Medić-Šarić, Julija Matijević-Sosa, M. Puzović

QSAR Study of Phthalimide Derivatives

 

Alen Orbanić, Marko Boben, Gašper Jaklič, Tomaz Pisanski

Algorithms for Drawing Polyhedra from 3‑Connected Planar Graphs

 

Debnath Pal, Manfred S. Weiss, Jürgen Sühnel

The Nest/Egg Motif in Proteins

 

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

 

Piotr Romiszowski, Andrzej Sikorski

Computer Simulation of Polypeptide Motion

 

Piotr Romiszowski, Andrzej Sikorski

Static and Dynamic Properties of Branched Polymers

 

Vilko Smrečki, Norbert Müller

DFT Calculation of NMR CSA Tensors

 

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

 

Kurt Varmuza, Wilhelm Demuth, Heinz Scsibrany

Binary Substructure Descriptors for Organic Compounds

 

Paško Županović, Edita Zenčić, Davor Juretić, Srećko Botrić

Stationary Processes in Dilute Gases and the Maximum Entropy Production Principle

 

 

 

 

 

COURSES

  

 

Ivo Hofacker

A Tutorial on RNA Secondary Structure Prediction

 

Hrvoj Vančik

Course in Philosophy of Chemistry

 

 

 

 


stripe



Problems regarding the MCC web site (broken links, etc...) should be addressed to mcc@irb.hr


To the top