Plase note that Poster Session 2 is scheduled now to 29 June, the conference dinner - to 30 June.
| 27 June |
| 10:00-19:00 | arriving of participants |
| 28 June "generic theory" session; Poster Session 1 |
| 09:00-13:30 | registration in Lviv Polytechnic (St. Bandery 12) |
| 13:30-13:45 | opening ceremony |
| Afternoon session, chairmen Prof. T. Clark, Dr. L. Gorb |
| 13:45-14:15 | Sokalski W. Andrzej | Importance of electrostatic effects in modeling molecular materials |
| 14:15-14:45 | Assfeld Xavier | Valence Bond type analysis of (Frozen) Molecular Orbital based calculations |
| 14:45-15:15 | Arbuznikov Alexey | Local hybrids: a new generation of exchange-correlation functionals for the description of a wide range of properties |
| 15:15-15:30 | Glushkov Vitaly | Constrained optimized potential method for excited states |
| 15:30-16:00 | coffee break |
| 16:00-16:30 | Lepetit Christine | ELF analysis of the coordinating properties of strongly or poorly donating ligands |
| 16:30-17:00 | Diedenhofen Michael | From DFT to Liquid Phase Thermodynamics and Back |
| 17:00-17:15 | Kupka Teobald | Complete basis set limit (CBS) prediction of accurate NMR parameters |
| 17:15-17:30 | coffee break |
| 17:30-19:30 | poster session 1 (QSAR+...) |
| 29 June QSAR session; Poster Session 2 |
| Morning session, chairmen Prof. A. Sokalski, Prof. A. Varnek |
| 09:00-09:30 | Clark Tim | A Detailed Analysis of QSPR Modeling |
| 09:30-10:00 | | |
| 10:00-10:30 | Baskin Igor | The use of continuous molecular fields and quantum similarity measures in SAR/QSAR/QSPR studies and drug design |
| 10:30-10:45 | Kireeva Natalia | Generative Topographic Maps (GTM) as a universal tool for data visualization, predicting activity profiles and comparison of databases |
| 10:45-11:00 | Polishchuk Pavel | Interpretation of QSAR models based on Random Forest method |
| 11:00-11:15 | coffee break |
| 11:15-11:45 | Tratch Serge S. | On categorization of chiral and achiral substituted derivatives of rigid organic skeletons |
| 11:45-12:15 | Poroikov Vladimir | Computer-aided approaches to virtual screening and rational design of multitargeted drugs |
| 12:15-12:45 | Kumskov Mihail | Using the kernel-methods for solving the "structure-property" task |
| 12:45-13:15 | Muratov Eugene | Consensus QSAR Modeling of Ames Mutagenicity |
| 13:15-14:30 | lunch |
| Afternoon session, chairman Dr. V. Poroikov |
| 14:30-15:00 | Varnek Alexandre | Prediction of protein-ligand interaction fingerprints |
| 15:00-15:30 | Ruvinsky Anatoly | Thermodynamic and evolutionary aspects of structure fluctuations in proteins |
| 15:30-15:45 | Tanchuk Vsevolod | Classification of binding site conformations on the example of protein tyrosine phosphatase 1B (PTP1B) |
| 15:45-16:00 | Devinyak Oleg | Anticancer thiazolidinones design: Mining of 60-cell lines experimental data |
| 16:00-16:15 | Filz Olga | In silico fragment-based design of novel anti-inflammatory agents |
| 16:15-16:30 | Ognichenko Liudmyla | New QSPR equations for accurate prediction of octanol-water partition coefficient for organic compounds |
| 16:30-16:45 | Klimenko Kirill | Using QSPR methodology for accurate prediction of temperature related aqueous solubility of nitro-compounds |
| 16:45-17:00 | coffee break |
| 17:00-19:00 | poster session 2 |
| 30 June "Surface and Materials Science" session; conference dinner |
| Morning session, chairmen Prof. R. Chauvin, Prof. X. Assfeld |
| 09:00-09:30 | Roszak Szczepan | Computational chemistry as a tool for designing functionalized materials |
| 09:30-10:00 | Shishkin Oleg | Supramolecular architecture of molecular crystals derived from analysis of intermolecular interactions energy |
| 10:00-10:30 | Solà Miquel | On the use of electronic delocalization indices of aromaticity in all-metal clusters |
| 10:30-11:00 | Mayer Istvan | Molecular energy decompositions |
| 11:00-11:15 | coffee break |
| 11:15-11:45 | Basilevsky Mikhail | The implicit electrostatic solvent model with continuous dielectric permittivity function |
| 11:45-12:15 | van Mourik Tanja | Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA) |
| 12:15-12:45 | Ivashchenko Volodymyr | First principles molecular dynamics investigations of Si-based nanolayered systems |
| 12:45-13:15 | Terebinska Mariya | Interaction between molecular oxygen and the (111) and (100) faces of crystalline silicon |
| 13:15-14:30 | lunch |
| Afternoon session, chairman Prof. Z. Latajka |
| 14:30-15:00 | Pidko Evgeny | Theoretical chemistry of zeolite reactivity: from molecular understanding towards rational design |
| 15:00-15:30 | Tonner Ralf | Adsorption of amino acids on the TiO2(110) surface |
| 15:30-15:45 | Broclawik Ewa | Charge Transfer in Substrate Binding and Activation by Cationic Sites in Zeolites: ETS-NOCV Perspective |
| 15:45-16:00 | Gorb Leonid | Prediction of adsorption Gibbs free energy at M05-2X DFT Level of theory: an Interaction of nitro-compounds with a surface of carbon |
| 16:00-16:30 | Hagelberg Frank | Magnetic effects in finite single-walled carbon nanotubes from first principles |
| 16:30-16:45 | Kartel Mykola | Modeling the interaction of molecular and radical particles with surface of carbonaceous clusters |
| 16:45-17:00 | Kopylets Volodymyr | Quantum-chemical study of adhesion contact of heterogeneous metals in corrosive environment |
| 18:00 | conference dinner |
| 1 July "biology and biotechnology" session; excursion |
| Morning session, chairmen Prof. J. Sponer, Dr. J. Burda |
| 09:00-09:30 | Leszczynski Jerzy | BIO meets NANO at the Interface |
| 09:30-10:00 | Sponer Jiri | Quantum-chemical calculations on nucleic acids sugar-phosphate backbone. From reference computations to refinement of the molecular mechanics force fields |
| 10:00-10:30 | Latajka Zdzislaw | Proton transfer dynamics in strong intramolecular hydrogen bonded systems |
| 10:30-10:45 | Dumont Elise | Building in silico complex DNA lesions |
| 10:45-11:00 | Brovarets Olga | Conformational variety and intramolecular tautomerization of mutagenic base analogues: quantum-chemical study |
| 11:00-11:15 | coffee break |
| 11:15-11:45 | Brenner Valerie | Gas-phase spectroscopy of biomolecules and ab initio simulations |
| 11:45-12:15 | Close David | Calculated Vertical Ionization Energies of the Common α-Amino Acids in the Gas Phase and in Solution |
| 12:15-12:45 | Bagaturyants Alexander | Atomistic Multiscale Simulation of Nanostructured Materials for Photonic Applications |
| 12:45-13:00 | Avakyan Vitaly | Structure and spectral bands shifts for dimers and aggregates of monomethyne and carbocyanine dyes |
| 13:00-13:15 | Andrushchenko Valery | Application of CCT Technique to Simulate Vibrational Spectra of Nucleic Acid Oligomers |
| 13:15-14:30 | lunch |
| Afternoon session, chairman Dr. T. van Mourik |
| 14:30-15:00 | Burda Jaroslav | The thermodynamic and kinetic description of the reactions of the organometallic complexes |
| 15:00-15:30 | Tunega Daniel | First principle study of structure and interconversion of native cellulose phases |
| 15:30-15:45 | Szabla Rafal | Water-assisted mechanism of 2-aminooxazole formation in prebiotically plausible conditions - ab initio study |
| 15:45-16:00 | Nyporko Alex | Molecular dynamics of proteins: optimal criteria for reliable trajectories |
| 16:00-16:15 | Khaldoun Al-Sou'od | The complexation between ibuprofen, declofenac and insulin with the low molecular weight chitosan |
| 17:00 | city excursion |
| 2 July "special theory and classes of compounds" session |
| Morning session, chairmen Prof. J. Leszczynski, Prof. I. Mayer |
| 09:00-09:30 | Chauvin Remi | Influence of dimensionality, polarity, and aromaticity on spectroscopical and optical properties of carbo-chromophores |
| 09:30-10:00 | Urban Jan | Fragmentation of negative ions induced by electron capture - theoretical description |
| 10:00-10:30 | Hill Frances | Alkaline hydrolysis of nitroaromatic compounds: M06-2x DFT study |
| 10:30-10:45 | Broda Malgorzata | Experimental and theoretical studies on the conformational properties of the E and Z isomers of dehydrophenylalanine residue |
| 10:45-11:00 | Rozhenko Alexander | Island charge distribution in the W-shaped 2,3,4-triphosphapentadienyl derivatives and related compounds |
| 11:00-11:30 | coffee break |
| 11:30-11:45 | Khavryuchenko Oleksiy | Antiferromagnetic ordering in the conjugated chains of disordered postoplymeric carbon: a case DFT investigation |
| 11:45-12:00 | Kaczmarek-Kedziera Anna | Confinement effect on p-nitroaniline properties |
| 12:00-12:15 | Cheranovskii Vladyslav | Magnetic properties of strongly correlated one-dimensional lattice models of some transition metals complex compounds |
| 12:15-12:30 | closing remarks |
Last update: June 29 2011.
