| September 10, 2006 (Sunday) | ||
| 16.00-20.00 | Registration - Entrance to B-4 building | |
| (corner of Smoluchowskiego & £ukasiewicza Streets) | ||
| 16.00-20.00 | Welcome reception | |
| September 11, 2006 (Monday) | ||
| 8.00-9.00 | Registration - Entrance to B-4 building | |
| 9.00-9.10 | Workshop opening - Room 409 B-4 building | |
| SESSION I - Room 409 B-4 building (Chair - J. Leszczyński) | ||
| 9.10-10.00 | L1: W. Minor - Structural Genomics Changes the Molecular Modeling Approach | |
| 10.00-10.45 | L2: T. Brinck - Computational Design of New Enzyme Catalysts | |
| 10.45-11.00 | Coffee break | |
| SESSION II - Room 409 B-4 building (Chair - G. Nįray-Szabó) | ||
| 11.00-11.40 | L3: A. Koliński - Modeling Protein Structure and Interactions in Reduced Conformational Space | |
| 11.40-12.20 | L4: L. Piela - Theoretical Model of Conformational Autocatalysis | |
| 12.20-13.00 | L5: B. Lesyng - Causality Analysis - A Strategy for the Analysis of Molecular Dynamics Data | |
| 13.00-15.00 | Lunch break | |
| SESSION III - Room 409 B-4 building (Chair - T. Brinck) | ||
| 15.00-15.45 | L6: G. Nįray-Szabó - On the Mechanism of Action of Enzymatic Phosphate Hydrolysis | |
| 15.45-16.30 | L7: P. Paneth - Application of Different QM/MM Schemes to Studies of Enzyme-Catalyzed Reactions | |
| 16.30-17.00 | FQS POLAND software presentation | |
| 17.00-17.15 | Coffee break | |
| SESSION IV - Rooms 448 & 446 B-4 building | ||
| Optional session for participants registered earlier | ||
| 17.15-18.45 | L. Firlej, B. Kuchta - Monte Carlo and Statistics | |
| SESSION V - 4th floor B-4 building | ||
| 19.30-21.00 | Poster session A Posters: P2, P4-P6, P8-P11, P13-P14, P16, P18-P28, P30, P32-P38, P56 | |
| September 12, 2006 (Tuesday) | ||
| SESSION VI - Room 409 B-4 building (Chair - L. Piela) | ||
| 9.00-9.45 | L8: H. Cheng - Design and Development of Efficient Hydrogen Storage Materials to Enable the Hydrogen Economy | |
| 9.45-10.30 | L9: W. Grochala - Towards the "Hydrogen economy" Dream – Catalysis of the Homo- and Heterolytic Splitting of the H2 Molecule | |
| 10.30-11.00 | L10: B. Kuchta - Adsorption and Phase Transitions in Nanopores | |
| 11.00-11.15 | Coffee break | |
| SESSION VII - Room 409 B-4 building (Chair - P. Paneth) | ||
| 11.15-11.50 | L11: P. Politzer - Halogen Bonding as a Basis for the Design of New Materials | |
| 11.50-12.25 | L12: C. Ramseyer - Modelling of Ionic Channels at the Molecular Level: Achievements and Perspectives | |
| 12.25-13.00 | L13: A. Miniewicz - Design of Photochromic Polymers and Liquid Crystals for Dynamic Holography | |
| 13.00-15.00 | Lunch break | |
| SESSION VIII - Room 409 B-4 building (Chair - C. Ghio) | ||
| 15.00-15.40 | L14: J. Leszczyński - Nerve Agents - How To Uncover Their Characteristics and Not Get Killed? | |
| 15.40-16.20 | L15: I. Majerz - Isotope Effects in Strong Hydrogen Bonds | |
| 16.20-17.00 | L16: J. Burda - Computational Approach to Anticancer Metallodrugs | |
| 17.00-17.15 | Coffee break | |
| SESSION IX - Rooms 448 & 446 B-4 building | ||
| Optional session for participants registered earlier | ||
| 17.15-19.00 | L. Firlej, B. Kuchta - Monte Carlo and Statistics | |
| September 13, 2006 (Wednesday) | ||
| 9.30-10.00 | Panorama Rac³awicka Gallery tour (Purkyniego Street) | |
| optional upon request | ||
| 10.00-13.00 | Wroc³aw sightseeing (starting from Panorama Rac³awicka Gallery) | |
| optional upon request, free | ||
| SESSION X - Rooms 448 & 446 B-4 building | ||
| Optional session for participants registered earlier | ||
| 15.15-19.00 | L. Firlej, B. Kuchta - Monte Carlo and Statistics | |
| 19.30-21.00 | Conference reception - Museum of Architecture (Bernardyńska Street) | |
| September 14, 2006 (Thursday) | ||
| SESSION XI - Aula B-4 building (Chair - P. Kafarski) | ||
| 9.00-9.40 | L17: L. Hua - What controls enantioselectivity of carbonyl reductase? | |
| 9.40-10.20 | L18: C. Ghio - Computational Prediction of Regio- and Stereoselectivities in the Hydroformylation of Chiral Olefins | |
| 10.20-10.45 | L19: N. Mishra - A Theoretical Study of the Comparative Binding Affinities of PAIIL towards Monosaccharides | |
| 10.45-11.00 | Coffee break | |
| SESSION XII - Aula B-4 building (Chair - L. Komorowski) | ||
| 11.00-11.40 | L20: T. Weso³owski - First-principles Treatment of the Interface Between the Orbital and Orbital-free Levels of Description in Multi-scale Modelling | |
| 11.40-12.25 | L21: A. Tachibana - A New Energy Density Visualization Scheme for External Field Effects on Molecular Systems | |
| 12.25-13.00 | L22: A. Daini - The Effect of Interaction Range and Anisotropy on Surface Tension | |
| 13.00-15.00 | Lunch break | |
| SESSION XIII - Aula B-4 building (Chair - Z. Latajka) | ||
| 15.00-15.40 | L23: J. Sauer - Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT calculations: Hydrocarbons on Catalyst Surfaces | |
| 15.40-16.20 | L24: J. Wojde³ - Computational Modelling of Double Metal Cyanide Catalyst for Propoxylation Reaction | |
| 16.20-17.00 | L25: E. Broc³awik - CYP 3A4: Modelling Substrate Binding and Electronic State of Oxyferryl Active Site Helps to Understand Reactivity | |
| 17.00-17.15 | Coffee break | |
| SESSION XIV - Rooms 448 & 446 B-4 building | ||
| Optional session for participants registered earlier | ||
| 17.15-19.00 | L. Firlej, B. Kuchta - Monte Carlo and Statistics | |
| SESSION XV - 4th floor B-4 building | ||
| 19.30-21.00 | Poster session B Posters: P1, P3, P7, P12, P15, P17, P29, P31, P39-P55, P57-P58, P59 | |
| September 15, 2006 (Friday) | ||
| SESSION XVI - Aula B-4 building (Chair - J. Sauer) | ||
| 9.00- 9.35 | L26: M. Cieplak - Stretching to Understand Proteins | |
| 9.35-10.10 | L27: S. Grabowski - Characteristics of a Wide Spectrum of Dihydrogen Bonded Materials | |
| 10.10-10.45 | L28: H. Dodziuk - Why Are Strained Hydrocarbons Worth Studying? | |
| 10.45-11.00 | Coffee break | |
| SESSION XVII - Aula B-4 building (Chair - J. Burda) | ||
| 11.00-11.35 | L29: P. Cysewski - Accuracy of Gas Phase Acidities of Carboxylic Acids Predicted by Direct Scaling of Harmonic Vibrational Frequencies rom ab initio Calculations - A Perspective for Precise pKa Estimation | |
| 11.35-12.90 | L30: Z. Vokįčovį - NMR Parameters in RNA Molecules and Their Correlation with Molecular Structure | |
| 12.00-12.20 | L31: M. Pavelka - Quantum Chemical Study of Cu(I)/Cu(II) Cations in a Peptide Environment | |
| 12.30 | Farewell - main campus building (A-1) | |
| photograph of workshop participants on the stairs | ||
| No. | Session | Main author | Title | |
| P1 | B | T. Borowski | DFT Studies on the Reaction Mechanisms of Intra- and Extradiol Dioxygenases | |
| P2 | A | G. Brancolini | Mechanism for DNA Triple Helix Formation: a Computational Study | |
| P3 | B | E. Broniatowska | PLDB - Protein Ligands DataBase | |
| P4 | A | H. Chojnacki | Multiple Proton Transfer in Some Molecular Systems. Implications for Crystalline Phases | |
| P5 | A | P. Czeleń | Molecular Dynamic Simulation of the Effects of Oxidative Damage on the Structure of Telomeric DNA | |
| P6 | A | M. Doskocz | Studies of Hydrogen Bonds in C-H∙∙∙O=P by NMR Chemical Shifts and 3hJ(13C-31P) Spin-Spin Coupling. Correlation of Experimental and ab inito Data | |
| P7 | B | M. Doskocz | The Theoretical Study of Five Heterocyclic Derivatives of Carbazole – Monomers Electroconducting Polymers | |
| P8 | A | M. Feliks | Reactivation mechanisms for sarin-inhibited acetylcholinesterase by oxime: a model DFT study | |
| P9 | A | M. Fiet | Theoretical Study of Concerted Proton Transfer in the Ground Electronic State of the Double Hydrogen Bonded Formic Acid Dimer | |
| P10 | A | Z. Futera | Activation of Ruthenium(II) Complexes and their Interactions with DNA bases | |
| P11 | A | P. Gauden | CO2 Sorption on N-, O-, and OH-substituted Carbonaceous Materials. A computational Chemistry Study | |
| P12 | B | P. Gauden | Argon Adsorption on Heterogeneous Carbon Surfaces: Accesible Pore volume and Width | |
| P13 | A | A. Gor±czko | Modeling of Isotopomeric Molecular Clusters in Electron Ionisation Mass Spectra | |
| P14 | A | H. Grebneva | Causes of Rare Tautomer Forms Stabilization of DNA Bases Under Dimers Formation and DNA Synthesis | |
| P15 | B | H. Grebneva | Changes in Structure of DNA Bases as one of Reasons of the Untargeted UV-mutagenesis | |
| P16 | A | D. Gront | Optimizing the Parallel Tempering Monte Carlo method for biomolecular systems - insights from statistical thermodynamics | |
| P17 | B | D. Gront | BBQ - Backbone Building from Quadrilaterals: An Algorithm That Outperforms Existing Methods | |
| P18 | A | R. Grzywa | The Molecular Basis of Urokinase Inhibition: From the Analysis of Intermolecular Interactions to the Prediction of Binding Affinity | |
| P19 | A | J. Handzlik | DFT Study of Molybdena-silica System in Olefin Metathesis | |
| P20 | A | K. Hernik | cis-Diammine(orotato)platinum(II) - a Cisplatin Analogue. Density Functional Study | |
| P21 | A | J. H³adyszowski | DFT Study of Dihexanoyle Phosphatidylcholine Monolayer | |
| P22 | A | T. Jaroń | DFT Studies of Novel Hypothetical Hydrides of Late Lanthanide Metals: Route to high-TC Superconductivity? | |
| P23 | A | A. Kaczmarek | Experimental and Theoretical Investigations of Spectroscopic Properties of Azobenzene Derivatives in 1,1,2-trichloroetan | |
| P24 | A | J. Kamiński | Accuracy of Various Approximations to the Non-additive Kinetic Functional in Exactly Solvable Cases | |
| P25 | A | M. Kluba | Molecular Basis of Vampirism - Designing Anti-porphyria Drugs | |
| P26 | A | S. Kmiecik | De Novo Simulations of Protein-folding Pathways in a Reduced Conformational Space | |
| P27 | A | M. Kurciński | Model of Three-dimensional Structure of the Vitamin D Receptor Bound with Peptide Ligand Mimicking Co-activator Sequence | |
| P28 | A | M. Kwiatkowski | A Clustering Based Approach to Adsorption Modeling | |
| P29 | B | M. Kwiatkowski | Computer Analysis of Nitrogen Adsorption Isotherms on Active Carbons by an Employment of the New LBET Class Models | |
| P30 | A | D. Latek | Theoretically Predicted Contacts and Sparse NMR Data in De novo Protein Structure Prediction | |
| P31 | B | J. Lundell | Quantum Chemical Studies of Xenon Insertion Compounds of Formic Acid | |
| P32 | A | J. Lundell | Computational Study of Formic Acid Dimers Involving the Higher-energy Conformer, cis-HCOOH | |
| P33 | A | £. Maj | Design of Ti/Si/H Clusters and Surfaces of Cubic TiSi for Heterolytic Addition of H2 | |
| P34 | A | L. Michera | Theoretical Study of Cisplatin Interactions with Glycine in Gas-phase and Implicit Water Solution – COSMO | |
| P35 | A | P. Miszta | Homology Modelling of G-protein Coupled Odorant Receptor AgOR1 from Malaria Mosquito Anopheles Gambiae | |
| P36 | A | J. Mrįzek | Computational DFT Study of the Non-heme Iron Center of Photosystem II | |
| P37 | A | J. Murray | The Two Components of the Activation Energy | |
| P38 | A | W. Niewodniczański | Electronic Structure of Pyridinium N-phenolate Betaine Dye | |
| P39 | B | S. Or³owski | Locally Enhanced Sampling Molecular Dynamics Study of the Dioxygen Transport in Human Cytoglobin | |
| P40 | B | A. Panczakiewicz | Implementation of QM/QM Method Based on LocalSCF Algorithm | |
| P41 | B | P. Paneth | Continuum Solvent Models of Body Fluids on the Example of Serum | |
| P42 | B | £. Pep³owski | Insights Into the Catalytic Activity of Industrial Enzyme Co-Nitrile Hydratase. Docking Studies of Nitriles and Amides | |
| P43 | B | J. Pietkiewicz | Glycolytic enzyme enolase as a plasminogen receptor: in vitro interaction and theoretical modeling. | |
| P44 | B | Y. Pivak | Defect Transport Modelling in Monoclinic La(2-x)Pr(x)Ti(2-y)Nb(y)SiO(9+d) | |
| P45 | B | M. Radoń | Peculiarities of the Electronic Structure of Cytochrome P450 Active Site (Compound I) - DFT and CASPT2 Modeling | |
| P46 | B | P. Rejmak | Cu(I) Sites in Faujasite and their Interactions with the CO Molecule - Theoretical Studies | |
| P47 | B | M. Rostkowski | Charge Localization in Monothiophosphate Monoanions | |
| P48 | B | D. Rutkowska-Zbik | Preliminary Theoretical Studies on TiO2 Anatase System | |
| P49 | B | J. Sebek | Modeling of Circular Dichroism Spectra of Flexible Peptides in Water Solutions with Using Molecular Dynamics and Quantum Mechanics | |
| P50 | B | W. Szczepanik | Linear Response Kohn-Sham Equations with Constrained Electron Density Applied to a Nonheme Fe(IV)=O Complex | |
| P51 | B | B. Szyja | Modeling the Adsorption of Aromatic Compounds on a TiO2/SiO2 Catalyst | |
| P52 | B | K. ¦widerek | Modeling Properties of Iridium Complexes | |
| P53 | B | M. Ullrich | Modelling of Transition States in Stereoselective Addition of Diethylzinc to Benzaldehyde Catalyzed by N,S-camphor Based Catalysts | |
| P54 | B | Z. Velkov | Predicted Antioxidant Activity of Amide and , Thioamide of o-Coumaric Acid | |
| P55 | B | P. Wielgus | Theoretical Description of Ge/Si Microclusters | |
| P56 | A | M. Wi¶niewski | On the Reactivity of Curved Carbon Nanostructures to Amidogen | |
| P57 | B | M. Wi¶niewski | Towards the Reactivity of Carbon to Izoelectronic (Cl- and K+) Adsorbates | |
| P58 | B | T. Zimmermann | The Interactions of Platinum Complexes with Sulfur Containing Amino Acids; Theoretical Calculations | |
| P59 | B | A. Zwiefka | Study of Binding of Pseudomonas aeruginosa Alginate by Toll-Like 4 and CD18 Receptors |
