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