Tentative conference program Please note that this is a tentative program, and remember it may be subject to change. The final program will be provided before September 4th. You can also download a PDF version of the program.

September 10, 2006 (Sunday)
16.00-20.00Registration - Entrance to B-4 building
(corner of Smoluchowskiego & £ukasiewicza Streets)
16.00-20.00Welcome reception

September 11, 2006 (Monday)
8.00-9.00Registration - Entrance to B-4 building
9.00-9.10Workshop opening - Room 409 B-4 building

SESSION I - Room 409 B-4 building (Chair - J. Leszczyński)
9.10-10.00L1: W. Minor - Structural Genomics Changes the Molecular Modeling Approach
10.00-10.45L2: T. Brinck - Computational Design of New Enzyme Catalysts

10.45-11.00Coffee break

SESSION II - Room 409 B-4 building (Chair - G. Nįray-Szabó)
11.00-11.40L3: A. Koliński - Modeling Protein Structure and Interactions in Reduced Conformational Space
11.40-12.20L4: L. Piela - Theoretical Model of Conformational Autocatalysis
12.20-13.00L5: B. Lesyng - Causality Analysis - A Strategy for the Analysis of Molecular Dynamics Data

13.00-15.00Lunch break

SESSION III - Room 409 B-4 building (Chair - T. Brinck)
15.00-15.45L6: G. Nįray-Szabó - On the Mechanism of Action of Enzymatic Phosphate Hydrolysis
15.45-16.30L7: P. Paneth - Application of Different QM/MM Schemes to Studies of Enzyme-Catalyzed Reactions
16.30-17.00FQS POLAND software presentation

17.00-17.15Coffee break

SESSION IV - Rooms 448 & 446 B-4 building
Optional session for participants registered earlier
17.15-18.45L. Firlej, B. Kuchta - Monte Carlo and Statistics

SESSION V - 4th floor B-4 building
19.30-21.00Poster 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)
9.00-9.45L8: H. Cheng - Design and Development of Efficient Hydrogen Storage Materials to Enable the Hydrogen Economy
9.45-10.30L9: W. Grochala - Towards the "Hydrogen economy" Dream – Catalysis of the Homo- and Heterolytic Splitting of the H2 Molecule
10.30-11.00L10: B. Kuchta - Adsorption and Phase Transitions in Nanopores

11.00-11.15Coffee break

SESSION VII - Room 409 B-4 building (Chair - P. Paneth)
11.15-11.50L11: P. Politzer - Halogen Bonding as a Basis for the Design of New Materials
11.50-12.25L12: C. Ramseyer - Modelling of Ionic Channels at the Molecular Level: Achievements and Perspectives
12.25-13.00L13: A. Miniewicz - Design of Photochromic Polymers and Liquid Crystals for Dynamic Holography
13.00-15.00Lunch break

SESSION VIII - Room 409 B-4 building (Chair - C. Ghio)
15.00-15.40L14: J. Leszczyński - Nerve Agents - How To Uncover Their Characteristics and Not Get Killed?
15.40-16.20L15: I. Majerz - Isotope Effects in Strong Hydrogen Bonds
16.20-17.00L16: J. Burda - Computational Approach to Anticancer Metallodrugs

17.00-17.15Coffee break

SESSION IX - Rooms 448 & 446 B-4 building
Optional session for participants registered earlier
17.15-19.00L. Firlej, B. Kuchta - Monte Carlo and Statistics

September 13, 2006 (Wednesday)
9.30-10.00Panorama Rac³awicka Gallery tour (Purkyniego Street)
optional upon request
10.00-13.00Wroc³aw sightseeing (starting from Panorama Rac³awicka Gallery)
optional upon request, free

SESSION X - Rooms 448 & 446 B-4 building
Optional session for participants registered earlier
15.15-19.00L. Firlej, B. Kuchta - Monte Carlo and Statistics

19.30-21.00Conference reception - Museum of Architecture (Bernardyńska Street)

September 14, 2006 (Thursday)

SESSION XI - Aula B-4 building (Chair - P. Kafarski)
9.00-9.40L17: L. Hua - What controls enantioselectivity of carbonyl reductase?
9.40-10.20L18: C. Ghio - Computational Prediction of Regio- and Stereoselectivities in the Hydroformylation of Chiral Olefins
10.20-10.45L19: N. Mishra - A Theoretical Study of the Comparative Binding Affinities of PAIIL towards Monosaccharides

10.45-11.00Coffee break

SESSION XII - Aula B-4 building (Chair - L. Komorowski)
11.00-11.40L20: T. Weso³owski - First-principles Treatment of the Interface Between the Orbital and Orbital-free Levels of Description in Multi-scale Modelling
11.40-12.25L21: A. Tachibana - A New Energy Density Visualization Scheme for External Field Effects on Molecular Systems
12.25-13.00L22: A. Daini - The Effect of Interaction Range and Anisotropy on Surface Tension

13.00-15.00Lunch break

SESSION XIII - Aula B-4 building (Chair - Z. Latajka)
15.00-15.40L23: J. Sauer - Treating Dispersion Effects in Extended Systems by Hybrid MP2:DFT calculations: Hydrocarbons on Catalyst Surfaces
15.40-16.20L24: J. Wojde³ - Computational Modelling of Double Metal Cyanide Catalyst for Propoxylation Reaction
16.20-17.00L25: E. Broc³awik - CYP 3A4: Modelling Substrate Binding and Electronic State of Oxyferryl Active Site Helps to Understand Reactivity

17.00-17.15Coffee break

SESSION XIV - Rooms 448 & 446 B-4 building
Optional session for participants registered earlier
17.15-19.00L. Firlej, B. Kuchta - Monte Carlo and Statistics

SESSION XV - 4th floor B-4 building
19.30-21.00Poster 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- 9.35L26: M. Cieplak - Stretching to Understand Proteins
9.35-10.10L27: S. Grabowski - Characteristics of a Wide Spectrum of Dihydrogen Bonded Materials
10.10-10.45L28: H. Dodziuk - Why Are Strained Hydrocarbons Worth Studying?

10.45-11.00Coffee break

SESSION XVII - Aula B-4 building (Chair - J. Burda)
11.00-11.35L29: 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
11.35-12.90L30: Z. Vokįčovį - NMR Parameters in RNA Molecules and Their Correlation with Molecular Structure
12.00-12.20L31: M. Pavelka - Quantum Chemical Study of Cu(I)/Cu(II) Cations in a Peptide Environment

12.30Farewell - main campus building (A-1)
photograph of workshop participants on the stairs
List of conference posters
No.SessionMain authorTitle
P1BT. BorowskiDFT Studies on the Reaction Mechanisms of Intra- and Extradiol Dioxygenases
P2AG. BrancoliniMechanism for DNA Triple Helix Formation: a Computational Study
P3BE. BroniatowskaPLDB - Protein Ligands DataBase
P4AH. ChojnackiMultiple Proton Transfer in Some Molecular Systems. Implications for Crystalline Phases
P5AP. CzeleńMolecular Dynamic Simulation of the Effects of Oxidative Damage on the Structure of Telomeric DNA
P6AM. DoskoczStudies 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
P7BM. DoskoczThe Theoretical Study of Five Heterocyclic Derivatives of Carbazole – Monomers Electroconducting Polymers
P8AM. FeliksReactivation mechanisms for sarin-inhibited acetylcholinesterase by oxime: a model DFT study
P9AM. FietTheoretical Study of Concerted Proton Transfer in the Ground Electronic State of the Double Hydrogen Bonded Formic Acid Dimer
P10AZ. FuteraActivation of Ruthenium(II) Complexes and their Interactions with DNA bases
P11AP. GaudenCO2 Sorption on N-, O-, and OH-substituted Carbonaceous Materials. A computational Chemistry Study
P12BP. GaudenArgon Adsorption on Heterogeneous Carbon Surfaces: Accesible Pore volume and Width
P13AA. Gor±czkoModeling of Isotopomeric Molecular Clusters in Electron Ionisation Mass Spectra
P14AH. GrebnevaCauses of Rare Tautomer Forms Stabilization of DNA Bases Under Dimers Formation and DNA Synthesis
P15BH. GrebnevaChanges in Structure of DNA Bases as one of Reasons of the Untargeted UV-mutagenesis
P16AD. GrontOptimizing the Parallel Tempering Monte Carlo method for biomolecular systems - insights from statistical thermodynamics
P17BD. GrontBBQ - Backbone Building from Quadrilaterals: An Algorithm That Outperforms Existing Methods
P18AR. GrzywaThe Molecular Basis of Urokinase Inhibition: From the Analysis of Intermolecular Interactions to the Prediction of Binding Affinity
P19AJ. HandzlikDFT Study of Molybdena-silica System in Olefin Metathesis
P20AK. Hernikcis-Diammine(orotato)platinum(II) - a Cisplatin Analogue. Density Functional Study
P21AJ. H³adyszowskiDFT Study of Dihexanoyle Phosphatidylcholine Monolayer
P22AT. JarońDFT Studies of Novel Hypothetical Hydrides of Late Lanthanide Metals: Route to high-TC Superconductivity?
P23AA. KaczmarekExperimental and Theoretical Investigations of Spectroscopic Properties of Azobenzene Derivatives in 1,1,2-trichloroetan
P24AJ. KamińskiAccuracy of Various Approximations to the Non-additive Kinetic Functional in Exactly Solvable Cases
P25AM. KlubaMolecular Basis of Vampirism - Designing Anti-porphyria Drugs
P26AS. KmiecikDe Novo Simulations of Protein-folding Pathways in a Reduced Conformational Space
P27AM. KurcińskiModel of Three-dimensional Structure of the Vitamin D Receptor Bound with Peptide Ligand Mimicking Co-activator Sequence
P28AM. KwiatkowskiA Clustering Based Approach to Adsorption Modeling
P29BM. KwiatkowskiComputer Analysis of Nitrogen Adsorption Isotherms on Active Carbons by an Employment of the New LBET Class Models
P30AD. LatekTheoretically Predicted Contacts and Sparse NMR Data in De novo Protein Structure Prediction
P31BJ. LundellQuantum Chemical Studies of Xenon Insertion Compounds of Formic Acid
P32AJ. LundellComputational Study of Formic Acid Dimers Involving the Higher-energy Conformer, cis-HCOOH
P33A£. MajDesign of Ti/Si/H Clusters and Surfaces of Cubic TiSi for Heterolytic Addition of H2
P34AL. MicheraTheoretical Study of Cisplatin Interactions with Glycine in Gas-phase and Implicit Water Solution – COSMO
P35AP. MisztaHomology Modelling of G-protein Coupled Odorant Receptor AgOR1 from Malaria Mosquito Anopheles Gambiae
P36AJ. MrįzekComputational DFT Study of the Non-heme Iron Center of Photosystem II
P37AJ. MurrayThe Two Components of the Activation Energy
P38AW. NiewodniczańskiElectronic Structure of Pyridinium N-phenolate Betaine Dye
P39BS. Or³owskiLocally Enhanced Sampling Molecular Dynamics Study of the Dioxygen Transport in Human Cytoglobin
P40BA. PanczakiewiczImplementation of QM/QM Method Based on LocalSCF Algorithm
P41BP. PanethContinuum Solvent Models of Body Fluids on the Example of Serum
P42B£. Pep³owskiInsights Into the Catalytic Activity of Industrial Enzyme Co-Nitrile Hydratase. Docking Studies of Nitriles and Amides
P43BJ. PietkiewiczGlycolytic enzyme enolase as a plasminogen receptor: in vitro interaction and theoretical modeling.
P44BY. PivakDefect Transport Modelling in Monoclinic La(2-x)Pr(x)Ti(2-y)Nb(y)SiO(9+d)
P45BM. RadońPeculiarities of the Electronic Structure of Cytochrome P450 Active Site (Compound I) - DFT and CASPT2 Modeling
P46BP. RejmakCu(I) Sites in Faujasite and their Interactions with the CO Molecule - Theoretical Studies
P47BM. RostkowskiCharge Localization in Monothiophosphate Monoanions
P48BD. Rutkowska-ZbikPreliminary Theoretical Studies on TiO2 Anatase System
P49BJ. SebekModeling of Circular Dichroism Spectra of Flexible Peptides in Water Solutions with Using Molecular Dynamics and Quantum Mechanics
P50BW. SzczepanikLinear Response Kohn-Sham Equations with Constrained Electron Density Applied to a Nonheme Fe(IV)=O Complex
P51BB. SzyjaModeling the Adsorption of Aromatic Compounds on a TiO2/SiO2 Catalyst
P52BK. ¦widerekModeling Properties of Iridium Complexes
P53BM. UllrichModelling of Transition States in Stereoselective Addition of Diethylzinc to Benzaldehyde Catalyzed by N,S-camphor Based Catalysts
P54BZ. VelkovPredicted Antioxidant Activity of Amide and , Thioamide of o-Coumaric Acid
P55BP. WielgusTheoretical Description of Ge/Si Microclusters
P56AM. Wi¶niewskiOn the Reactivity of Curved Carbon Nanostructures to Amidogen
P57BM. Wi¶niewskiTowards the Reactivity of Carbon to Izoelectronic (Cl- and K+) Adsorbates
P58BT. ZimmermannThe Interactions of Platinum Complexes with Sulfur Containing Amino Acids; Theoretical Calculations
P59BA. ZwiefkaStudy of Binding of Pseudomonas aeruginosa Alginate by Toll-Like 4 and CD18 Receptors
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