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 covered the introductory lectures to the topics presented in the conference part.

Three special sessions were held during the first three days of the MCC´03. The first one on Chemoinformatics (organized by Tom Solmajer) covered topics like chemical descriptors, similarity, diversity, fingerprints, data storage, registration, compound selection, integration of measured and calculated molecular properties, data mining, in silico screening, statistical tools, etc. The Session on Drug Discovery (organized by Darko Butina) covered subjects like QSAR, SAR, QSPR, 3D-methods, in vitro screening, ADME-TOX, high throughput screening and  combinatorial chemistry, and new paradigms in drug discovery processes. The Session on Bioinformatics (organized by Istvan Simon & Peter Stadler) presented recent developments in the field of proteomics, comparative sequence analysis, structure and function prediction, and related fields of computational biology and biophysics.

LIST OF LECTURES AND POSTERS     LECTURES   Ali Reza ASHRAFI GAP - A USEFUL PACKAGE FOR COMPUTATIONAL CHEMISTRY Ali Reza ASHRAFI & Masood HAMADANIAN THE FULL NON-RIGID GROUP THEORY FOR TETRAAMINOPLATINUM(II) Mustapha AZREG-AINOU WHEN THE TEMPERATURE & PRESSURE DROP! Denis BALAZIC, Maja DUDUKOVIC, Maja FEGES, Maja ILLES, Ivana JELICIC, Zlatko KATULIC, Damir KOVACEK, Antonela NINCEVIC, Gordana PERIC, Predrag PUTNIK, Roman URBANOVSKI, Mario VAZDAR & Ignacija VLASIC CALCULATED ENTHALPIES OF FORMATION FOR MOLECULES CONTAINING HYDROGEN, BROMINE AND SOME FIRST AND SECOND ROW ATOMS Branko BORSTNIK & Danilo PUMPERNIK ELUCIDATION OF DNA SLIPPAGE MECHANISMS BY THE ANALYSES OF GENOME DATA Matevz BREN & Josep Antoni MARTIN FERNANDEZ DISTANCES BETWEEN COMPOSITIONS Darko BUTINA IS CACO-2 SCREEN GOOD MODEL FOR HUMAN INTESTINAL ABSORPTION Darko BUTINA WORKSHOP ON COMPUTATIONAL CHEMISTRY AND MODEL BUILDING Jerzy CIOSLOWSKI COURSE ON FULLERENES, NANOTUBES, AND ENDOHEDRAL COMPLEXES Mircea V. DIUDEA & Edward C. KIRBY A COMMENT ON CERTAIN EIGENVALUES OF POLYHEX CYLINDERS Mircea V. DIUDEA, Ioan SILAGHI-DUMITESCU & Ante GRAOVAC PERIODIC CAGES Andrey A. DOBRYNIN & Leonid S. MEL'NIKOV WIENER INDEX, LINE GRAPHS AND PELL EQUATION Juergen ECKERT SYNERGY BETWEEN NEUTRON SCATTERING EXPERIMENTS AND COMPUTATIONAL STUDIES ON POROUS MATERIALS Christoph FLAMM ANALYZING RNA SECONDARY STRUCTURE USING THE VIENNA RNA PACKAGE Geza FOGARASI & Peter G. SZALAY TAUTOMERISM AND INTERACTION WITH WATER IN CYTOSINE: A HIGH-LEVEL ab initio STUDY Jorg GALLE GROWTH REGULATION OF EPITHELIAL CELL POPULATIONS Ana GALLEGOS, Ramon CARBO-DORCA, Robert PONEC & Karel WAISSER SIMILARITY APPROACH TO QSAR - APPLICATION TO ANTIMYCOBACTERIAL BENZOXAZINES Mira GRDISA NEW APPROACH TO DRUG DELIVERY INTO THE CELLS Masood HAMADANIAN & Ali Reza ASHRAFI THE FULL NON-RIGID GROUP THEORY FOR cis- & trans-DIAMINODICHOLOROPLATINUM(II) AND TRIMETHYLAMINE Ray HEFFERLIN MINING INTERNUCLEAR SEPARATIONS FOR 1,000 DIATOMIC MOLECULES Boris HOLLAS ASYMPTOTICALLY INDEPENDENT TOPOLOGICAL INDICES ON RANDOM TREES Haruo HOSOYA, Fuyuko KIDO, Sumio TOKITA & Umpei NAGASHIMA ANALYTICAL EXPRESSIONS OF ATOMIC AND HYBRIDIZED ORBITALS IN n-DIMENSIONAL WORLDS Sian T. HOWARD PARAMETERIZED METHODS FOR BOND ENERGIES Brian HUDSON RULE EXTRACTION FROM NEURAL NETWORKS Farah T.T. HUQUE PROFILING PASSIVE ABSORPTION THROUGH ARTIFICIAL MEMBRANES Eric JAMOIS, Chien LIN & Marvin WALDMAN DESIGN OF FOCUSED AND RESTRAINED SUBSETS FROM EXTREMELY LARGE VIRTUAL LIBRARIES Dusanka JANEZIC, Matej PRAPROTNIK & Franci MERZEL ANALYTICAL TREATMENT OF HIGH-FREQUENCY MOTIONS IN MOLECULAR DYNAMICS INTEGRATION Ana JERONCIC & Davor JURETIC HOMOLOGY OF CATION CHANNEL PORE DOMAINS Nenad JURANIC & Slobodan MACURA MODELING PROTEIN STRUCTURE FROM HYDROGEN BOND CHAINS Shyam S. KAMATH & R. S. BHAT DOMINATION IN SEMIGRAPHS Gabor KERESZTURY & Tom SUNDIUS COMPUTATIONAL METHODS IN VIBRATIONAL SPECTROSCOPY: PREDICTING BAND POLARIZATION PROPERTIES Leo KLASINC, Sasa KAZAZIC, Sean P.McGLYNN, Dunja SRZIC & Maria G. H. VICENTE GAS PHASE REACTIONS OF METAL MONOCATIONS WITH PORPHYRINS Olivier LAMARCHE & James A. PLATTS THEORETICAL PREDICTION OF SOLVATION-PROPERTY DESCRIPTORS AND THEIR APPLICATIONS Josef LEYDOLD COURSE ON DISCRETE SCHROEDINGER OPERATORS AND NODAL DOMAIN THEOREMS Istvan LUKOVITS ENUMERATION OF CONJUGATED CIRCUITS IN NANOTUBES Bono LUCIC, Damir NADRAMIJA, Ivan BASIC & Nenad TRINAJSTIC DEVELOPMENT OF SIMPLE AND ACCURATE QUANTITATIVE STRUCTURE-AQUEOUS SOLUBILITY MODELS FOR EARLY ADME EVALUATION IN DRUG DISCOVERY Zlatko MEIC & Tomica HRENAR USE OF ISOTOPIC SUBSTITUTION IN VIBRATIONAL ANALYSIS Milorad MILUN NANOSCIENCE AND NANOTECHNOLOGY RELATED ACTIVITIES IN CROATIA Ghorban Ali MOGHANI COMPUTATION METHODS FOR GENERATING OF SOME SPORADIC GROUPS AND SOME USEFUL WAYS FOR CALCULATION OF CHARACTER TABLES Alessandro PINTAR & Sandor PONGOR ATOM DEPTH IN PROTEIN STRUCTURE, FUNCTION, AND FOLDING Krunoslav PISK ON QUANTUM COMPUTERS Peter PULAY, Bela PAIZS & Geza FOGARASI NEW RESULTS IN MOLECULAR DYNAMICS: INTERNAL COORDINATE PROPAGATION AND FOCK MATRIX DYNAMICS Ivan RAISZ & Peter RAISZ MATHEMATICAL MODEL FOR CONTAMINATION OF SURFACE WATERS Nenad RAOS & Lora ZUZA-MAK CLUSTER ANALYSIS AS A TOOL FOR MOLECULAR FRAGMENTATION IN THE SEARCH OF LOW-ENERGY CONFORMATIONS BY THE OVERLAPPING SPHERES METHOD Samarendra K. RAY DEVELOPMENT OF ELECTRONEGATIVITY PARAMETERS AND HEALTH RISK ASSESSMENT DUE TO 8 HOURS EXPOSURE TO ENVIRONMENTAL CONTAMINANTS EMANATING FROM INDUSTRIAL CHEMICALS Christoph RUECKER, Gerta RUECKER & Steven H. BERTZ ORGANIC SYNTHESIS – ART OR SCIENCE? Prabhat K. SAHU & Shyi-Long LEE ENUMERATION OF GRAPH (MOLECULE) SIGNATURE USING CHEMICAL SIGNED GRAPH THEORY George P. SHPENKOV INTRA-ATOMIC STRUCTURE OF CARBON AND ITS COMPOUNDS Peter F. STADLER LARGE-SCALE ANALYSIS OF PHYLOGENETIC FOOTPRINTS Nikola STAMBUK & Pasko KONJEVODA NEW ALGORITHM FOR THE PROTEIN FOLD PREDICTION Eva TUDOS, Andras FISER, Agnes SIMON, Zsuzsanna DOSZTANYI, Monika FUXREITER, Czaba MAGYAR, Gabor E. TISNADY & Istvan SIMON PROPERTIES AND ROLES OF NON-COVALENT CROSSLINKS IN PROTEINS Gottfried TINHOFER GRAPH ISOMORPHISM INVARIANTS Irina G. TSYGANKOVA MOLECULAR DESCRIPTORS FOR QSPR – THE PHYSICAL MODELS OR MATHEMATICAL CONSTRUCTIONS? Hrvoj VANCIK, Vesna SIMUNIC-MEZNARIC, Ernest MESTROVIC, Drazen VIKIC-TOPIC & Kaja LUKIC NITROSOBENZENE LIBRARY: DIMERIZATION, CROSS-LINKING, PHASE TRANSFORMATION AND MOLECULAR LOGIC Darko VELJAN & Damir VUKICEVIC ON ACYCLIC MOLECULAR GRAPHS WITH PRESCRIBED NUMBER OF EDGES THAT CONNECT VERTICES OF GIVEN DEGREES Leandra VRANJES & Srecko KILIC HELIUM MOLECULES IN THREE-DIMENSIONAL SPACE Aziz YASRI, Didier BERTHELOT, Harry GIJSEN, Theo THIELEMANS, Patrick MARICHAL, Michael ENGELS & Jan HOFLACK REALISIS: A MEDICINAL CHEMISTRY ORIENTED REAGENT SELECTION, LIBRARY DESIGN AND PROFILING TOOL Tomislav P. ZIVKOVIC INTERACTION OF AN ISOLATED STATE WITH THE KNOWN INFINITE-DIMENSIONAL QUANTUM SYSTEM Veljko ZLATIC THEORY OF Yb- AND Eu-BASED INTERMETALLICS WITH UNSTABLE 4f-SHELLS Pasko ZUPANOVIC & Davor JURETIC ELECTRICAL CIRCUIT ANALOGY FOR ENZYMATIC CYCLE KINETICS       POSTERS   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 PLAVSIC & Milan RANDIC DNA INVARIANTS BASED ON NONOVERLAPPING TRIPLETS OF NUCLEOTIDE BASES Franziska BERGER, Christof FLAMM, Petra M. GLEISS, Josef LEYDOLD & Peter F. STADLER COUNTEREXAMPLES IN CHEMICAL RING PERCEPTION Branimir BERTOSA, Istvan KOLOSSVARY, Biserka KOJIC-PRODIC & Sanja TOMIC MOLECULAR MODELLING AND 3D QSAR, STUDY ON BURKHOLDERIA CEPACIA CATALYSED RESOLUTION OF DIVERSE SECONDARY ALCOHOLS Josipa CVEK & Sonja NIKOLIC QSPR OF ALKENES Jozica DOLENC, Urban BORSTNIK, Milan HODOSCEK, Dusanka JANEZIC & Joze KOLLER A THEORETICAL STUDY OF NETROPSIN COMPLEXES WITH B-DNA: A DFT QM/MM APPROACH Stanislav FRANCISKOVIC-BILINSKI, Halka BILINSKI, Darko TIBLJAS & Gerd RANTITSCH DIFFERENCES BETWEEN ELEMENTAL ASSOCIATION IN TWO SEDIMENT FRACTIONS FROM IDRIJCA, BACA AND SOCA RIVERS, EXPLAINED BY PRINCIPAL COMPONENT ANALYSIS (PCA) Claudia FRIED, Wim HORDIJK, Sonja J. PROHASKA, Claus R. STADLER & Peter F. STADLER THE FOOTPRINT SORTING PROBLEM Kurt GRUENBERGER & Peter SCHUSTER A 3D-MODEL FOR COARSE GRAINED STRUCTURE PREDICTION OF RNA Karoly HEBERGER & Orsolya FARKAS PREDICTION OF RATE CONSTANTS FOR ADDITIONS OF VARIOUS RADICALS ON STYRENE USING PARTIAL LEAST SQUARES Alina HEGHES, Corina 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 Ray HEFFERLIN & Rowena ONG MAPPING FOUR-ATOMIC MOLECULES AND THEIR DATA IN OCTAHEDRAL COORDINATES Michal H. JAMROZ & Jan Cz. DOBROWOLSKI EXPERIMENTAL AND THEORETICAL VIBRATIONAL SPECTRA OF THE ((CH3)3P)2ClRhCO CATALYST Michal H. JAMROZ, Slawomir OSTROWSKI & Jan Cz. DOBROWOLSKI MODELING OF A METHANE REACTION ON Rh-CATALYST Dusanka JANEZIC, Milan HODOSCEK, Ksenija POLJANEC, Matej PENCA & Ivar UGI QUANTUM CHEMICAL CALCULATIONS OF ENERGETIC LEVELS OF INTERMEDIATES IN U-4CR Malgorzata JARONIZYK, Jan Cz. DOBROWOLSKI & Aleksander P. MAZUREK TAUTOMERISM OF 1,3-DIPHOSPHOLES. A DFT STUDY Goran KOVACEVIC & Aleksandar SABLJIC ADDITION OF OH RADICAL TO FLUOROBENZENE AND CHLOROBENZENE Ranka KUBICEK, Jozo BUDIMIR, Snjezana MARIC, Hatidza PASALIC & Amira CIPURKOVIC COMPARISON OF THE EXTRACTION EFFICIENCY OF SOME METAL CATIONS BY CROWN ETHERS Ulrike LANGHAMMER, Andreas WERNITZNIG & Peter SCHUSTER THE RELAY SERIES - A MODEL FOR RNA OPTIMIZATION Istvan LASZLO GEOMETRIC AND ELECTRONIC STRUCTURE OF NANOTUBES Stjepan LUGOMER, Aleksandar MAKSIMOVIC, Branka MIHALJEVIC, Atilla L. TOTH & Eniko HORVATH 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 Ante MILICEVIC, Sonja NIKOLIC & Nenad TRINAJSTIC ON VARIABLE ZAGREB INDICES Ulrike MUECKSTEIN TOPOLOGICAL STRUCTURE OF RNA NETWORKS Gregor OBERNOSTERER, Andrea TANZER, Ivo HOFACKER, Peter STADLER, Matthias HOECHSMANN SEARCHING GENOMES FOR SMALL TEMPORAL RNA Alexander L. OSIPOV METHODS FOR CLASSIFICATION OF CHEMICAL COMPOUNDS BY THE DEGREE OF TOXITY Wojciech P. OZIMINSKI, 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 Darko ROGLIC SELF-OPTIMIZING EVOLVABILITY PROTOCOL Corina SEIMAN, Remus NUTIU, Dan CIUBOTARIU, Daniel - Marius DUDA, Dan DRAGOS & Dorina BRANEA COMPARATIVE QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP ON PYRROLE DERIVATIVES WITH anti-HIV ACTIVITY Andrzej SIKORSKI & Piotr ROMISZOWSKI DYNAMICS OF STAR-BRANCHED POLYMER BRUSHES Andrzej SIKORSKI & Piotr ROMISZOWSKI PROPERTIES OF GRAFTED AMPHIPHILIC CHAINS - A MONTE CARLO STUDY Olivera SAUPERL, Karin STANA-KLEINSCHEK, Majda SFILIGOJ-SMOLE, Bojana VONCINA & Volker RIBITCH INFLUENCE OF THE MERCERIZATION ON THE ELECTROKINETICAL PROPERTIES OF COTTON CELLULOSE CROSSLINKED WITH 1, 2, 3, 4 BUTANETETRACARBOXYLIC ACID (BTCA) Nikola STAMBUK, Duska TJESIC-DRINKOVIC, Dorian TJESIĆ-DRINKOVIC, Pasko KONJEVODA & Biserka POKRIC CYTOPROTECTIVE EFFECTS OF TWO REPETITIVE PRO-OPIOMELANOCORTIN MOTIFS Ting WANG, Sanja TOMIC, Razif GABDOULLINE & Rebecca WADE COMPARATIVE BINDING ENERGY (COMBINE) ANALYSIS OF BARNASE-BARSTAR INTERFACIAL MUTANTS Larisa ZORANIC, Ana JERONCIC & Davor JURETIC HYDROPHOBIC MOMENTS OF VOLTAGE SENSORS IN CATION CHANNELS Lora ZUZA-MAK & Nenad RAOS USE OF CONFORMATIONAL DIFFERENCES BETWEEN IDENTICAL PARTS OF MOLECULE IN THE SEARCH OF LOW-ENERGY CONFORMATIONS BY THE OS METHOD