| September 16 (Thursday) | |
| 16.00 - 20.00 | RegistrationPatio on the second floor in B-4 building (corner of Smoluchowskiego St. and Lukasiewicza St.) |
| September 17 (Friday) | |
| 8.00 - 9.00 | Registration |
| 9.00 | Conference opening - Aula in B-4 building |
| SESSION I - MODELLING BIOMOLECULAR STRUCTURE (chair - P. Politzer) | |
| 9.10 - 9.45 | M. J. Ondrechen, Northeastern University, Boston, USA THEMATICS: Prediction of Protein Active Sites |
| 9.45 - 10.20 | K. Zakrzewska, Institut de Biologie Physico-Chimique, Paris, France Theoretical Studies of DNA-protein Recognition |
| 10.20 - 10.55 | J. Koca, Masaryk University, Brno, Czech Republic Exploring multidimensional energy surfaces related to conformational search and molecular docking |
| 10.55 - 11.10 | Coffee break |
| SESSION II - MODELLING BIOMOLECULAR STRUCTURE (chair - B. Lesyng) | |
| 11.10 - 11.45 | S. Filipek, International Institute of Molecular and Cell Biology, Warsaw, Poland Organization of rhodopsins in a membrane and interactions with other proteins |
| 11.45 - 12.20 | J. Ciarkowski, University of Gdansk, Poland From Modeling Neurohypophyseal Hormones to Signalling Mechanisms in GPCRs. |
| 12.20 - 12.55 | L. Piela, Warsaw University, Poland Theoretical model of prions |
| 12.55 - 15.00 | Lunch |
| SESSION III - MODELLING CHEMICAL REACTIONS (chair - P. Kafarski) | |
| 15.00 - 15.35 | A. J. Mulholland, University of Bristol, UK Computational enzymology: QM/MM modelling of enzyme-catalysed reactions |
| 15.35 - 16.10 | P. Paneth, Lodz Technical University, Poland Modeling of enzymatic reactions based on isotope effects |
| 16.10 - 16.45 | A. Michalak, Jagiellonian University, Poland Theoretical studies on the polymerization and co-polymerization processes catalyzed by the late-transition-metal complexes |
| 16.45 - 17.00 | Coffee break |
| SESSION IV - MODELLING BIOMOLECULAR STRUCTURE (chair - M. J. Ondrechen) | |
| 17.00 - 17.30 | B. Lesyng, University of Warsaw, Poland Selected Microscopic and Mesoscopic Modelling Tools and Models – an Overview |
| 17.30 - 17.45 | T. Andruniów, Università di Siena, Italy QM/MM and Car-Parrinello Molecular Dynamics Studies on Reaction Paths of a Photoswitchable Oligopeptide |
| 17.45 - 18.00 | T. Kuliński, Institute of Bioorganic Chemistry, Polish Academy of Sciences, Poland The mechanism of the structure formation and dynamics of functional RNA hairpins: MD studies compared to NMR structural data. |
| 18.00 - 21.00 | Supper |
| 19.00 - 21.00 | Poster session I |
| September 18 (Saturday) | |
| SESSION V - DESIGN AND SYNTHESIS OF NEW MOLECULAR MATERIALS (chair - L. Firlej) | |
| 9.00 - 9.35 | A. Clearfield, Texas A&M University, USA Modeling and Design Based on Phosphonic Acids |
| 9.35 - 10.10 | V. Renugopalakrishnan, Florida International University, USA Bionanotechnology: Cytochrome c super family based Bionanosensors |
| 10.10 - 10.45 | P. Kafarski, Wroclaw University of Technology, Poland From inhibitors of LAP to inhibitors of PAL - lessons from molecular modelling and experiment interface |
| 10.45 - 11.00 | Coffee break |
| SESSION VI - MODELING PROPERTIES OF MOLECULAR MATERIALS (chair - J. Ciarkowski) | |
| 11.00 - 11.35 | J. S. Murray, University of New Orleans, Louisiana, USA Computed Surface Properties of Carbon, Boron/Nitrogen and Carbon/Boron/Nitrogen Nanotubes |
| 11.35 - 12.10 | W. Grochala, Warsaw University, Poland Superconductivity and the Grand Periodic Table of the Chemical Elements: What can we learn from diatomic and triatomic molecules? |
| 12.10 - 12.45 | J. Burda, Charles University, Prague, Czech Republic Activation Barriers and Rate Constants for Hydratation of Platinum and Palladium Square Complexes: An ab initio and DFT Calculations with Inclusion of PCM - COSMO Model. |
| 13.00 - 15.00 | Lunch |
| SESSION VII - MODELLING PROPERTIES OF MOLECULAR MATERIALS (chair - A. Clearfield) | |
| 15.00 - 15.35 | T. Wesolowski, University of Geneva, Switzerland Computer modelling as an useful tool in the interpretation of spectroscopic data for molecular materials |
| 15.35 - 16.10 | B. Kuchta, Universite Aix Marseile, France Computer simulations of adsorption in porous materials |
| 16.10 - 16.30 | J. Wojdeł, Delft University of Technology, The Netherlands New pragmatic approach to modeling mixed-valence molecular materials |
| 16.30 - 16.45 | Coffee break |
| SESSION VIII - MODELING BIOMOLECULAR STRUCTURES (chair - J. Burda) | |
| 16.45 - 17.00 | J. Czernek, Institute of Macromolecular Chemistry, Prague, Czech Republic Biomolecular base pairing motifs consisting of four hydrogen bonds |
| 17.00 - 17.15 | K. Reblova, National Centre fot Biomolecular Research, Brno, Czech Republic Molecular dynamics study of RNA kissing-loop motifs |
| 17.15 - 17.30 | F. Razga, National Centre fot Biomolecular Research, Brno, Czech Republic Hinge-like motions in RNA Kink-turn motifs |
| 17.30 - 17.45 | J. Matousek, National Centre fot Biomolecular Research, Brno, Czech Republic Flexibility of Calix[4]arene Skeleton: A Molecular Dynamics Study |
| 17.45 - 18.00 | M. Petrek Molecular Mechanics Force Field Parameterization of Thiacalix[4]arene Molecules via Quantum Mechanical Calculations |
| 18.00 - 19.00 | Supper |
| 19.00 - 21.00 | Poster session II |
| September 19 (Sunday) | |
| 9.30 - 10.00 | Panorama Art Gallery Show (optional) |
| 10.00 - 14.00 | Wroclaw sightseeing (optional) |
| 15.30 - 17.00 | Conference dinner |
| 17.00 - 17.45 | Celtic ballads - U. Kapała |
| 17.45 - 20.00 | M. Meunier, Accelrys, Cambridge, UK Nanotechnology advances with Accelrys Software tools: recent case studies and future developments |
| September 20 (Monday) | |
| SESSION IX - COMPUTATIONAL METHODS AND SOFTWARE PRESENTATIONS (Chair - P. Paneth) | |
| 9.00 - 9.45 | A. Michalak, Jagiellonian University, Poland Car-Parinello Molecular Dynamics along Intrinsic Reaction Paths |
| 9.45 - 10.00 | M. Prokop, Masaryk University, Brno, Czech Republic TRITON - graphical software for modelling protein mutants and calculation reaction pathways |
| 10.30 - 10.15 | R. W. Góra, Wroclaw University of Technology, Poland An introduction into the theory of intermolecular forces - from van der Waals equation of state to state of the art theories |
| 10.15 - 10.30 | G. Hill, Jackson State University, MS, USA Accuracy vs. Size: Addressing Computational Shortcomings in Biological Calculations |
| 10.30 - 10.45 | Coffee break |
| 10.45 - 13.00 | Accelrys software presentations: Life Sciences |
| 10.45 - 13.00 | Accelrys software presentations: Materials Science |