| July 4, 2010 (Sunday) |
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| 14:00-21:00 | Registration - lobby of D-20 building, ul.Janiszewskiego 8 |
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| July 5, 2010 (Monday) |
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| 8:00-9:00 | Registration (ctd.) |
| 9:00-9:10 | Conference opening |
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| Session 1: | Modeling molecular materials for hydrogen storage (chair: J. Murray) |
| 9:10-9:40 | L1: H. Cheng (Singapore) - Mechanistic study of hydrogen spillover in carbon based materials |
| 9:40-10:10 | L2: A. Tachibana (Kyoto, Japan) - Energy density concept: a stress tensor concept |
| 10:10-10:40 | L3: I. Cukrowski (Pretoria, South Africa) - Intramolecular steric H-H clashes or stabilising H-H bonds in transition metal complexes? |
| 10:40-11:00 | L4: B. Nemeth (Budapest, Hungary) - Amine- and phosphine-boranes |
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| 11:00-11:15 | coffee break |
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| Session 2: | Modeling molecular materials for nanotechnology (chair: H. Cheng) |
| 11:15-11:45 | L5: M. Samoć (Wrocław, Poland) - Third-order nonlinear optical materials: practical issues and theoretical challenges |
| 11:45-12:15 | L6: W. Grochala (Warsaw, Poland) - Quantum modeling in suport of chemical intuition - case studies in inorganic chemistry |
| 12:15-12:35 | L7: D. Thompson (Cork, Ireland) - Harnessing molecular motion for materials design |
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| 12:35-14:30 | Lunch break |
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| Session 3: | Advances in computational methods (chair: Z. Latajka) |
| 14:30-15:00 | L8: B. Lesyng (Warsaw, Poland) - Causality analysis of proton transfer processes in molecular systems - a novel methodological approach |
| 15:00-15:20 | L9: D. Rohr (Łódź, Poland) - Efficient calculation of isotope effects for large molecules |
| 15:20-15:40 | L10: M.P. Mitoraj (Kraków, Poland) - A combined charge and energy decomposition scheme for analysis of chemical bonds and reaction paths |
| 15:40-16:00 | L11: P. Szarek (Wrocław, Poland) - The self-capacitance density of atoms and molecules based on electron cloud deformation analysis |
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| 16:00-16:15 | Cofee break |
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| Session 4: | Modeling biomolecules (chair: V. Moliner) |
| 16:15-16:45 | L12: S. Filipek (Warsaw, Poland) - Modeling of G-Protein coupled receptors and shared mechanisms of their activation |
| 16:45-17:15 | L13: P. Cysewski (Bydgoszcz, Poland) - Environmental influences on the aromaticies of nucleobases and aminoacids |
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| 17:15-19:00 | Poster session A (P1-P33) |
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| July 6, 2010 (Tuesday) |
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| Session 5: | Drug design (chair: S. Filipek) |
| 9:00-9:30 | L14: A. Lodola (Parma, Italy) - Understanding structure-activity relationship of FAAH inhibitors by QM/MM mechanistic modelling |
| 9:30-10.00 | L15: J. Grembecka (Ann Arbor , USA) - Development of small molecules targeting menin-MLL interaction in leukemia |
| 10:00-10:30 | L16: T. Cierpicki (Ann Arbor, USA) - NMR in rational drug design for protein-protein interactions |
| 10:30-10:50 | L17: D. Plewczyński (Warsaw, Poland) - VoteDock: the consensus docking metod for prediction of protein ligand-interactions |
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| 10:50-11:05 | coffee break |
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| Session 6: | Modeling chemical reactions (chair: P. Politzer) |
| 11:05-11:35 | L18: J. Murray (Cleveland, USA) - Reaction force analyses of energetic molecule decomposition |
| 11:35-12:05 | L19: J. Burda (Prague, Czech Republic) - The thermodynamic and kinetic description of reactions of the organometallic complexes |
| 12:05-12:35 | L20: Z. Latajka (Wrocław, Poland) - Proton transfer dynamics in strong hydrogen bonded systems |
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| 12:35-14:30 | Lunch break |
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| Session 7 : | Modeling interactions in molecular materials (chair: K. Ghio) |
| 14:30-15:00 | L21: P. Politzer (New Orleans, USA) - Some applications of molecular volumes in materials science |
| 15:00-15:30 | L22: O. Shishkin (Kharkov, Ukraine) - Structural properties of nucleic acid bases in polar environment |
| 15:30-16.00 | L23: S. Roszak (Wrocław, Poland) - Resonance Raman spectra in detecting nerve agents |
| 16:00-16:20 | L24: V. Andruschenko (Praha, Czech Republic) - Simulations of nucleic acid vibrational spectra |
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| 16:20-16:35 | Coffee break |
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| 16:35-18:30 | Poster session B (P34-P66) |
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| July 7, 2010 (Wednesday) |
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| Session 8: | Progress in predicting biomolecular structure (chair: O. Shishkin) |
| 9:00-9:45 | L25: M. Neumann (France) - Crystal structure prediction of molecular compounds - beyond proof of concept |
| 9:45-10.15 | L26: J. Bujnicki (Warsaw, Poland) - RNA 3D structure prediction: from comparative to de novo modeling |
| 10.15-10:45 | L27: D. Gront (Seattle, USA) - Protein structure determination based on fragmentary experimental measurements |
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| 10:45-11:00 | Coffee break |
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| Session 9: | Modeling reaction mechanisms (chair: T. Brinck) |
| 11:00-11:30 | L28: K. Ghio (Pisa, Italy) - Theoretical prediction of selectivities in nonreversible and reversible hydroformylation reactions catalyzed by unmodified Rh-carbonyls |
| 11:30-12:00 | L29: P. Kozłowski (Louisville,KY, USA) - How the Co-C Bond is cleaved in coenzyme B12-dependent mutases |
| 12:00-12.30 | L30: P. Paneth (Łódź, Poland) - Isotopic fractionation calculations of reactions between environment pollutants and permanganate |
| 12:30-12:50 | L31: T. Borowski (Kraków, Poland) - DFT studies on the reaction mechanizm of intra- and estradiol dioxygenases |
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| 14:30-16:30 | Wrocław sightseeing |
| 16:30-17:00 | Panorama art gallery show |
| 17:30-18:30 | Boat trip along Odra river |
| 19:00 | Conference dinner |
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| July 8, 2010 (Thursday) |
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| Session 10: | Catalyst and biocatalyst design (chair: P. Paneth) |
| 9:00-9.30 | L32: K. Yoshizawa (Fukuoka, Japan) - Computational mutation of enzymatic reaction: QM/MM studies |
| 9:30:-10:00 | L33: T. Brinck (Stockholm, Sweden) - Promoting carbon-carbon formation - the Holy Grail in the design of enzymes and organocatalysts |
| 10:00-10.30 | L34: V. Moliner (Castellóe la Plana, Spain) - Theoretical design of new biological catalysts |
| 10:30-11:00 | L35: A. Michalak (Kraków, Poland) - Theoretical studies on the ethylene polymerization catalyzed by half-metalocene Ti(IV) complexes with arylo ligands |
| 11.00-11:15 | Coffee break |
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| Session 12: | Modeling biomolecules II (chair: J. Burda) |
| 11:15-11:35 | L36: A. Sikorski (Warsaw, Poland) - Properties of two-dimensional polymer-solvent systems. A Monte Carlo study |
| 11:35-11:55 | L37: T.S. Barata (London, United Kingdom) - Structural studies on glycosylated gen. 3.5 PAMAM dendrimers |
| 11:55-12:15 | L38: K. Mikulska (Torun, Poland) - Steered MD simulations of adhesive protein contactin |
| 12:15-12:35 | L39: M. Łaźniewski (Warsaw, Poland) - Squalene epoxidase as target for new hypocholesterolemic drugs |
| 12:35-12:55 | L40: M. Długosz (Warsaw, Poland) - Brownian dynamics study of the association between the 70S ribosome and elongation factor G |
| 13:00 | Conference closing |
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