Final meeting program
September 10, 2012 (Monday)
15:00-21:00Registration - lobby of building A-1, Wyb. Wyspiańskiego 27
September 11, 2012 (Tuesday)
8:00-9:00Registration (continued)
9:00-9:10Conference opening - Aula on the first floor of building A-1
Session 1:Advances and applications of computational methods (chair: A. Toro-Labbé)
9:10-9:40L1: A. Laganà (Perugia, Italy) - Cooperative modeling and design on the computer grid
9:40-10:10L2: T. Wesołowski (Genève, Switzerland) - Revealing the bonding pattern from the molecular electron density using single exponential decay detector (SEDD): an orbital-free alternative to the electron localization function (ELF)
10:10-10:40L3: W. Grochala (Warszawa, Poland) - Molecules and solids that refuse to exist
10:40-11:10L4: Z. Latajka (Wrocław, Poland) - Xenon compounds - theoretical studies and the nature of bonding
11:10-11:25Coffee break
Session 2:Modeling molecular materials (chair: M. Yáñez)
11:25-11:55L5: T. Clark (Erlangen, Germany) - From molecules to devices: modeling “soft” electronics
11:55-12:25L6: B. Szyja (Münster, Germany) - Mechanochemical bond breaking by MD simulation
12:25-12:55L7: A. Michalak (Kraków, Poland) - Theoretical study in the dehydrogenation of ammonia borane by transition metal complexes for fuel cell applications
12:55-15:00Lunch break
Session 3:Modeling interactions in molecular materials (chair: T. Clark)
15:00-15:30L8: M. Yáñez (Madrid, Spain) - Modulating chemical properties and forming new materials through non-covalent interactions
15:30-16:00L9: J. Murray (Cleveland, USA) - σ-hole bonding and beyond
16:00-16:30L10: J. Koča (Brno, Czech Republic) - Recent progress in computational chemistry of protein/carbohydrate interactions
16:30-16:50L11: M. Mitoraj (Kraków, Poland) - Non-covalent interactions from an ETS-NOCV perspective
16:50-17:10L12: M. Jabloński (Toruń, Poland) - Theoretical insight into the nature of the intermolecular charge-inverted hydrogen bond
17:10-17:30Cofee break
17:10-19:00Poster session A (P1-P45) - lobby of building A-1
September 12, 2012 (Wednesday)
Session 4:Advances and applications of computational methods (chair: J. Sauer)
9:00-9:30L13: A. Tachibana (Kyoto, Japan) - Chirality and stress tensor of electron
9:30-10:00L14: A. Toro-Labbé (Santiago de Chile) - Towards a theory of chemical reactions and reaction dynamics
10:00-10:30L15: P. Politzer (New Orleans, USA) - The Reaction force constant: some observations
10:30-10:50L16: J. Jaque (Santiago de Chile) - Synchronicity in chemical reactions: a reaction force constant analysis
10:50-11:05Coffee break
Session 5:Modeling molecular materials (chair: Z. Latajka)
11:05-11:35L17: J. Sauer (Berlin, Germany) - Towards predictions of energies and free energies for molecule-surface interactions with chemical accuracy
11:35-12:05L18: B. Kuchta (Marseille, France) - Numerical design of new porous open carbon frameworks (OCF) for hydrogen storage
12:05-12:35L19: O. Shishkin (Kharkov, Ukraine) - Topology of intermolecular interactions as basis for analysis of structure and properties of molecular crystals
12:35-12:55L20: A. Sikorski (Warszawa, Poland) - Diffusion in a crowded environment: simulation within the frame of the dynamic lattice liquid (DLL)
12:55-15:00Lunch break
15:00-15:20Panorama Art Gallery show
15:30-17:30Wrocław sightseeing with a guide
17:30-19:00Centennial Hall Discovery Center show and Japanese Garden
19:15-22:15Conference Dinner
September 13, 2012 (Thursday)
Session 6:Modeling biomolecules (chair: N. Richards)
9:00-9:30L21: W. Minor (Charlottesville, USA) - Experiment and modelling: competitive or complementary approaches to structural biology ?
9:30-10.00L22: J. Polański (Katowice, Poland) - Mining molecular databases for fragonomics based exploration of the architecture of drugs
10.00-10:30L23: J. Gu (Shanghai, P.R. China) - Electron attachment to biomolecules: from nucleobase to DNA
10:30-11:00L24: P. Paneth (Łódź, Poland) - An MP2-based extention of chlorine isotope effects limits; challenge for the experiment
11:00-11:15Coffee break
Session 7:Modeling biomolecules (chair: P. Paneth)
11:15-11:45L25: J. Burda (Prague, Czech Republic) - Study on the ruthenium(II) and platinum(II) complexes and their interactions in cellular environment
11:45-12:15L26: J. Korchowiec (Kraków, Poland) - Molecular modeling studies of model monolayers
12:15-12:35L27: P. Dominiak (Warszawa, Poland) - Electron density and electrostatic properties of biomacromolecules from a database of pseudoatomic densities
12:35-12.55L28: D. Rutkowska-Żbik (Kraków, Poland) - Theoretical modeling ofchlorophyls and their derivatives as potential therapeutic agents
12:55-13:15L29: Ł. Pepłowski (Toruń, Poland) - Molecular dynamics studies of synaptic adhesion neurolignin/neurexin complexes
13:15-15:00Lunch break
15:00-17:00Poster session B (P46-P91) - lobby of building A-1
Session 8 :Workshop - computer laboratory 50 in building A-2 (chair: W. Bartkowiak)
17:00-20:00L30: R. Zaleśny and R. Góra (Wrocław, Poland) - Computational methods to determine electric dipole properties of molecules and their aggregates
September 14, 2012 (Friday)
Session 9:Modeling biomolecules and drug design (chair: W. Minor)
9:00-9.30L31: N. Richards (Gainesville, USA) - Computing and evaluating absolute free energy differences for protein loop conformational changes
9:30:-10:00L32: J Grembecka (Ann Arbor, USA) - Structure-based development of small molecule inhibitors for acute leukemia
10:00-10.30L33: T. Cierpicki(Ann Arbor, USA) - Challenges in structure based design of protein-protein interaction inhibitors
10:30-11:00L34: S. Filipek (Warszawa, Poland) - Recent structures and novel activation mechanisms of GPCRs
11.00-11:15Coffee break
Session 10:Modeling materials and biomolecules (chair: J. Burda)
11:15-11:40L35: P. Cysewski (Bydgoszcz, Poland) - Color predictions from first principle quantum chemistry computations
11:40-12:05L36: T. Kuliński (Poznań, Poland) - Structural adaptation in nucleic acids-protein functional complexes studied by computational methods
12:05-12:25L37: Z. Futera (Prague, Czech Republic) - Reaction mechanism of Ru(II) piano-stool complexes; QM/MM study
12:25-12:45L38: D. Plewczyński (Warszawa, Poland) - MetaDock: enzyme substrate identification using protein-ligand docking
12:45-13:05L39: S. Rai (Hyderabad, India) - Electronic structure based insights into proline tagged with gold nano clusters
13:05Conference closing
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