| June 23, 2008 (Monday) |
| 14:00-21:00 | Registration - lobby of LAS Hotel |
| June 24, 2008 (Tuesday) |
| 8:00-9:00 | Registration - lobby of LAS Hotel |
| 9:00-9:15 | Conference opening |
| Session I: | Advances in computational methods (chair: J. Sauer) |
| 9:15-9:55 | L1: T. Wesołowski (Geneva, Switzerland) - Embedding quantum chemical system in orbital-free environment: recent formal developments and applications in multi-level simulations |
| 9:55-10:35 | L2: M. Meuwly (Basel, Switzerland) - Atomistic simulations for complex systems with chemical accuracy |
| 10:35-10:50 | Cofee break |
| Session II: | Modeling zeolite materials (chair: Z. Latajka) |
| 10:50-11:30 | L3: R. van Santen (Eindhoven, The Netherlands) - Molecular recognition in heterogenous catalysis |
| 11:30-12:10 | L4: J. Sauer (Berlin, Germany) - Hydrocarbon reactions in zeolites by hybrid QM/QM and QM/MM methods |
| 12:10-12:25 | L5: P. Boulet (Marseille, France) - Adsorption into the MFI zeolite of cyclic molecule of biological relevance. Investigations by Monte Carlo simulations |
| 12:25-12:40 | L6: B. Szyja (Eindhoven, Netherlands) - Study of the silica-water-SDA interactions during the initial stages of zeolite synthesis |
| 12:40-14:40 | Lunch break |
| Session III: | Interactions in molecular materials (chair: A. Tachibana) |
| 14:40-15:15 | L7: J. S. Murray (Cleveland, OH, USA) - s--hole bonding – a widely occurying directional noncovalent interaction |
| 15:15-15:50 | L8: H. Cheng (Air Products & Materials Inc., Allentown, PA, USA) - Predictive atomistic simulations for design and development of novel materials for semiconductor applications |
| 15:50-16:25 | L9: O. Shishkin (Kharkov, Ukraine) - Non-conventional intermolecular interactions in molecular complexes and crystals |
| 16:25-17:00 | L10: S. Grabowski (Łódź, Poland) - The enhancement of X-H..pi hydrogen bonds - the study of cooperativity effects |
| 17:00-17:15 | Cofee break |
| 17:15-19:15 | Poster session A (P1-P26) |
| June 25, 2008 (Wednesday) |
| Session IV: | Modeling chemical reactions (chair: T. Brinck) |
| 9:00-9:35 | L11: A. Toro-Labbe (Santiago, Chile) - The reaction force analysis. Application to catalytic processes |
| 9:35-10:10 | L12: P. Politzer (New Orleans, LA, USA) - The reaction force constant |
| 10:10-10:45 | L13: P. Paneth (Łódź, Poland) - Modeling of enzymatic reactions based on isotope effects |
| 10:45-11:00 | L14: Z. Flisak (Opole, Poland) - Modeling Multidentate Ligands in Coordinative Olefin Polymerization Catalysts |
| 11:00-11:15 | Coffee break |
| Session V: | Protein Dynamics (chair: A. Liwo) |
| 11:15-11:50 | L15: T. Clark (Erlangen, Germany) - QM/MM Molecular Dynamics Calculations of Electronic Properties |
| 11:50-12:25 | L16: A. Koliński (Warsaw, Poland) - Multiscale modeling of protein structure, dynamics and interactions |
| 12:25-12:40 | L17: A. Sikorski (Warsaw, Poland) - Thermodynamic properties of polypeptide chains. The comparison of some Monte Carlo techniques |
| 12:40-14:40 | Lunch break |
| Session VI: | Protein structure prediction (chair: A. Koliński) |
| 14:40-15:20 | L18: A. Godzik (La Jolla, CA, USA) - Structural genomics – surveying the unknown regions of protein structure space |
| 15:20-16:00 | L19: A. Liwo (Gdańsk, Poland) - Prediction of structure and simulation of dynamics of protein folding with the mezoscopic UNRS force field |
| 16:00-16:15 | Coffee break |
| Session VII: | Properties of molecular materials (chair: T. Clark) |
| 16:15-16:50 | L20: R.A. Poirier (St.John’s, Canada) - Interesting properties and applications of the average inter-particle distance |
| 16:50-17:25 | L21: A. Tachibana (Kyoto, Japan) - Stress tensor description of chemical bonds - formulation of non-classical bond order concept |
| 17:25-18:00 | L22: Z. Latajka (Wrocław, Poland) - Quantum nature of proton transfer in H-bonded mono- and di-carboxylic acid crystals - path integrals molecular dynamics studies |
| 18:00-18:35 | L23: B. Kuchta & L. Firlej (Marseille, France) - Modeling of alkanes adsorbed on graphite |
| 18:35-18:50 | L24: J. C. Wojdeł (Barcelona, Spain) - Influence of cations and water molecules on electron structure of Prussian blue analogues |
| 19:00-21:00 | Conference grill |
| June 26, 2008 (Thursday) |
| 9:00-15:30 | Excursions (A – Szrenica mountain, B – uranium mines & Wang temple) |
| Session VIII: | General session (chair: S. Roszak) |
| 15:30-16:45 | Fujitsu Poland workshop session - Tools for computational chemistry |
| 16:45-17:00 | Coffee break |
| 17:00-19:00 | Poster Session B (P27-P53) |
| June 27, 2008 (Friday) |
| Session IX: | Protein design (chair: P. Paneth) |
| 9:00-9:40 | L25: M. Ramos (Porto, Portugal) - Computational mutagenesis and drug discovery |
| 9:40-10:20 | L26: T. Brinck (Stockholm, Sweden) - Computational search and design of new enzyme activities |
| 10:20-11:00 | L27: J. Koca (Brno, Czech Republic) - In silico mutagenesis to improve protein binding affinity and selectivity |
| 11:00-11:15 | Coffee break |
| Session X: | Modeling biomaterials (chair: P. Tchounwou) |
| 11:15-11:55 | L28: P. Kozłowski (Louisville, KY, USA) - The Co-C bond cleavage in cobalamin-dependent methioninine synthase: a theoretical study |
| 11:55-12:15 | L29: D. Plewczyński (Warsaw, Poland) - Evaluation of various protein-ligand docking programs |
| 12:15-12:30 | L30: P. Sharma (Hyderabad, India) - Modelling the noncovalent interactions at the metabolite binding site in purine riboswitches |
| 12:30-12:45 | L31: S. Sharma (Hyderabad, India) - Design of laser pulses for selective vibrational excitation of amino N-H bond of adenine and A-T base pair using Optimal Control Theory |
| 12:45-14:45 | Lunch break |
| Session XI: | Drug design I (chair: P. Kafarski) |
| 14:45-15:20 | L32: P. Tchounwou (Jackson, USA) - Molecular pharmacology of arsenic trioxide and the cure of acute promyelocytic leukemia |
| 15:20-15:55 | L33: S. Guccione (Catania, Italy) - Identification of novel scaffolds leading to small molecule DNA polymerase-beta inhibitors with potential in neurodegenerative and oncology disorders |
| 15:55-16:30 | L34: V. Kuzmin (Odessa, Ukraine) - The hierarchical QSAR technology for virtual screening and drug design |
| 16:30-16:45 | Coffee break |
| Session XII: | Drug design II (chair: V. Kuzmin) |
| 16:45-17:20 | L35: J. Burda (Prague, Czech Republic) - Electronic Properties and Reaction Mechanisms of Selected Anticancer Metallodrugs |
| 17:20-17:45 | L36: L. Berlicki (Wroclaw, Poland) - Computer-aided design of inhibitors of amino acids biosynthesis |
| 17:45-18:00 | L37: T. Zimmermann (Praha, Czech Republic) - Reaction of cisplatin aquation products with cysteine and methionine at constant pH |
| 18:00-18:15 | L38: E. Muratov (Odessa, Ukraine) - Consensus prediction of aqueous solubility of military compounds |
| Session XII: | Special lecture folowed by conference dinner (chair: J. Leszczyński) |
| 18:30-19:00 | L39: P.Drożdżewski (Wrocław, Poland) - Normal vibrations and music harmony |
| June 28, 2008 (Saturday) |
| Session XIV: | Nucleic acids I (chair: J. Murray) |
| 9:00-9:40 | L40: P. Hobza (Prague, Czech Republic) - Accurate stabilization energies of DNA base pairs |
| 9:40-10:20 | L41: J. Rak (Gdansk, Poland) - Single strand breaks in DNA induced by low energy electrons. Possible mechanisms |
| 10:20-11:00 | L42: J. Šponer (Brno, Czech Republic) - RNA base pairing and RNA building blocks |
| 11:00 -11:15 | Coffee break |
| Session XIV: | Nucleic acids II (chair: J. Burda) |
| 11:15-11:50 | L43: P. Cysewski (Bydgoszcz, Poland) - The post-SCF complete basis set quantum chemistry characteristics of the energetic heterogeneity of stacking interactions in crystallographic DNA. |
| 11:50-12:05 | L44: Z. Vokáčová (Praha, Czech Republic) - Probing the structure and dynamics of RNA dinucleoside monophosphates (ApA, ApC, CpA, CpC) with NMR spectroscopy) |
| 12:05-12:45 | L45: J. Leszczyński (Jackson, MS, USA) - Common convenient misconceptions: theory versus experiment |
| 12:45-13:00 | Conference closing |
