Preliminary meeting program
June 29, 2014 (Sunday)
14:00-18:00Registration
18:00Opening ceremony
Session I: (chair: J. Leszczyński)
18:05Keynote (L1)D. B. Janssen (University of Groningen, Netherlands) - Discovery and engineering of biocatalysts supported by computational design
18:40L2: K. Maruszewski (EU Joint Research Center, Ispra, Italy) - Science based policy making: who does what?
19:15-22:00Grill
June 30, 2014 (Monday)
Session II:Modeling Reactions & Catalyst Design (chair: P. Paneth)
9:00L3: M. B. Hall (Texas A&M University, United States of America) - Metal bis(dithiolenes) as electro catalysts
9:30L4: J. Sauer (Humboltd University, Germany) - Ab initio free energy calculations with chemical accuracy for molecule - surface interactions
10:00L5: E. Brocławik (J. Haber Institute of Catalysis, Kraków, Poland) - Donor modifiers of Co(II) acitive site properties: explicit spin and charge transfer channels for NO - NH3 co-adsorption in zeolites
10:30Coffee break
Session III:Modeling Reactions & Catalyst Design (chair: J. Sauer)
11:00L6: T. Brinck (Royal Institute of Technology, Stockholm, Sweden) - Redesigning enzymes for non-native reactions: the case of Diels-Alderases
11:25L7: V. Moliner (Universitat Jaume I, Castellón de la Plana, Spain) - Theoretical studies of dynamic and quantum tunnelling effects in enzymes
11:50L8: P. Paneth (Łódź Technical University, Poland) - To B3LYP or not to B3LYP?
12:20L9: T. Borowski (J. Haber Institute of Catalysis, Kraków, Poland) - Reaction mechanisms of selected mononuclear non-heme oxygenases – insights from computational studies
12:40L10: B. Szyja (Westfaelische Wilhelms-Universität Münster, Germany) - Design of hierarchical zeolite catalysts
13:00Lunch
Session IV:Modeling Molecular Materials for Molecular Electronics (chair: O. Shishkin)
15:00L11: O. Prezhdo (University of Rochester, United States of America) - Quantum dynamics of solar energy materials
15:25L12: T. Clark (Friedrich-Alexander-Universität Erlangen-Nürnberg, Germany) - Novel multiscale simulations of molecular electronics
15:50L13: M. Natarajan Arul (Royal Institute of Technology, Stockholm, Sweden) - Multiscale modeling approaches for diagnostic probes design
16:10L14: F. Blockhuys (University of Antwerp, Belgium) - Hybrid organic-inorganic conjugated oligomers: the best of both worlds
16:30L15: P. Szarek (Osaka University, Japan) - The physicochemical aspects of conduction in molecular junction
16:50L16: B. Szefczyk (Wrocław University of Technology, Poland) - Discovering the structure of NaYF4 hexagonal phase
17:10Coffee break
17:40-19:10Poster Session I
July 1, 2014 (Tuesday)
Session V:Modeling Interactions in Molecular Materials (chair: T. Clark)
9:00L17: M. Head-Gordon (University of California, Berkeley, United States of America) - Advances in density functional theory calculations for intermolecular interactions
9:30L18: M. Szczęśniak (Oakland University, Rochester, MI, United States of America) - Gold-gold and gold-ligand interactions: separating true from pretend
10:00L19: J. Gu (Shanghai Institute of Materia Medica, China) - Electron-DNA interactions: a DFT investigation
10:30Coffee break
Session VI:Modeling Reactions & Catalyst Design (chair: J. Murray)
11:00L20: A. Mulholland (University of Bristol, United Kingdom) - Computational biochemistry: enzyme dynamics, conformations and catalysis
11:30L21: H. Cheng (National University of Singapore, Singapore) - First principles modeling guided discovery of efficient hydrogenation catalysts
12:00L22: J. Burda (Charles University, Prague, Czech Republic) - Reactions of Ru(II) complexes; quantum mechanical and combined QM/MM MD study
12:30L23: J. Leszczyński (Jackson State University, United States of America) - Los Angeles Clippers team has been estimated at $1B -- How much could a computational chemistry group be worth?
13:00Lunch
Session VII:Advances in Computational Methods (chair: G. Chalasiński)
15:00L24: P. Politzer (University of New Orleans, United States of America) - σ-hole interactions: a physical interpretation
15:30L25: J. Murray (University of New Orleans, United States of America) - Expansion of the π-hole concept
15:55L26: A. Tachibana (Kyoto University, Japan) - Spin vorticity and stress tensor of electron
16:20L27: I. Cukrowski (University of Pretoria, South Africa) - Exploring intramolecular interactions using the fragment attributed molecular energy change method
16:40L28: I. Grabowski (Nicolaus Copernicus University in Toruń, Poland) - Simple non-empirical procedure for spin-component-scaled MP2 methods applied to the calculation of dissociation energy curve of noncovalently interacting systems
17:00Coffee break
17:30-19:00Poster Session II
July 2, 2014 (Wednesday)
9:00-13:00Excursion
13:00-15:00Lunch
Session VIII:Modeling Materials (chair: O. Prezhdo)
15:00L29: M. L. McKee (Auburn University, AL, United States of America) - Computational modeling of lattice free energies. From solids to solvated ions
15:25L30: O. V. Shishkin (Institute for Single Crystals, Kharkov, Ukraine) - How are molecular crystals organized?
15:50L31: Z. Latajka (Wrocław University, Poland) - Xenon compounds - theoretical studies of molecular complexes
16:15L32: S. Zarić (Texas A&M University at Qatar) - Non-covalent interactions of aromatic molecules
16:35L33: P. Cysewski (Nicolaus Copernicus University in Toruń, Poland) - Factors contributing to stabilization of glycine crystal polymorphs
17:00Coffee break
Session IX:Modeling Biomolecules (chair: A. Wierzbicki)
17:30L34: J. Šponer (Academy of Sciences of Czech Republic, Brno, Czech Republic) - Large-scale quantum chemical computations of nucleic acids
17:55L35: N. Gresh (University Paris 05, France) - Further progress in the developments of an anisotropic, polarizable molecular mechanics/dynamics potential. Applications to ligand-protein complexes and extensions to nucleic acids
18:20L36: A. Lodola (Universita degli Study di Parna, Italy) - Insights into the mechanism of EGFR covalent inhibition by QM/MM and enhanced sampling approaches
18:45L37: B. Lesyng (University of Warsaw, Poland) - A QM-MD simulation approach to the analysis of FRET processes in (bio)molecular systems
19:10L38: G. Pályi (University of Modena and Reggio Emilia, Italy) - Stochastic models of the absolute asymmetric synthesis by the Soai-autocatalysis
20:00-22:00Conference dinner
July 3, 2014 (Thursday)
Session X:Modeling Biomolecules (chair: A. Mulholland)
9:00L39: P. Carloni (German Research School for Simulation Sciences GmbH, Jülich, Germany) - Multiscale modeling of membrane and membrane proteins
9:30L40: A. Wierzbicki (University of South Alabama, United States of America) - Collagen-hydroxyapatite interactions and the molecular-scale architecture of bone
10:00L41: M. Kotulska (Wrocław University of Technology, Poland) - Computational modeling of amyloid peptides
10:30Coffee break
Session XI:Advances in Computational Methods (chair: J. Burda)
11:00L42: A. Michalak (Jagiellonian University, Kraków, Poland) - Theoretical description of chemical bonding based on natural orbitals for chemical valence (NOCV)
11:30L43: S. Grabowski (University of Basque Country, San Sebastian, Spain) - σ-hole bond versus hydrogen bond in simple complexes and large clusters
12:00L44: A. Sikorski (University of Warsaw, Poland) - Adsorption of non-linear polymers. A Monte Carlo study
12:20L45: M. Jabłoński (Nicolaus Copernicus University in Toruń, Poland) - Charge-inverted hydrogen bond as a new type of interaction
12:40Closing ceremony
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