This is a website of a past meeting - for the current one go HERE
Tentative meeting program
June 23, 2008 (Monday)
14:00-21:00Registration - lobby of LAS Hotel
June 24, 2008 (Tuesday)
8:00-9:00Registration - lobby of LAS Hotel
9:00-9:15Conference opening
Session I:Advances in computational methods (chair: J. Sauer)
9:15-9:55L1: T. Wesołowski (Geneva, Switzerland) - Embedding quantum chemical system in orbital-free environment: recent formal developments and applications in multi-level simulations
9:55-10:35L2: M. Meuwly (Basel, Switzerland) - Atomistic simulations for complex systems with chemical accuracy
10:35-10:50Cofee break
Session II:Modeling zeolite materials (chair: Z. Latajka)
10:50-11:30L3: R. van Santen (Eindhoven, The Netherlands) - Molecular recognition in heterogenous catalysis
11:30-12:10L4: J. Sauer (Berlin, Germany) - Hydrocarbon reactions in zeolites by hybrid QM/QM and QM/MM methods
12:10-12:25L5: P. Boulet (Marseille, France) - Adsorption into the MFI zeolite of cyclic molecule of biological relevance. Investigations by Monte Carlo simulations
12:25-12:40L6: B. Szyja (Eindhoven, Netherlands) - Study of the silica-water-SDA interactions during the initial stages of zeolite synthesis
12:40-14:40Lunch break
Session III:Interactions in molecular materials (chair: A. Tachibana)
14:40-15:15L7: J. S. Murray (Cleveland, OH, USA) - s--hole bonding – a widely occurying directional noncovalent interaction
15:15-15:50L8: H. Cheng (Air Products & Materials Inc., Allentown, PA, USA) - Predictive atomistic simulations for design and development of novel materials for semiconductor applications
15:50-16:25L9: O. Shishkin (Kharkov, Ukraine) - Non-conventional intermolecular interactions in molecular complexes and crystals
16:25-17:00L10: S. Grabowski (Łódź, Poland) - The enhancement of X-H..pi hydrogen bonds - the study of cooperativity effects
17:00-17:15Cofee break
17:15-19:15Poster session A (P1-P26)
June 25, 2008 (Wednesday)
Session IV:Modeling chemical reactions (chair: T. Brinck)
9:00-9:35L11: A. Toro-Labbe (Santiago, Chile) - The reaction force analysis. Application to catalytic processes
9:35-10:10L12: P. Politzer (New Orleans, LA, USA) - The reaction force constant
10:10-10:45L13: P. Paneth (Łódź, Poland) - Modeling of enzymatic reactions based on isotope effects
10:45-11:00L14: Z. Flisak (Opole, Poland) - Modeling Multidentate Ligands in Coordinative Olefin Polymerization Catalysts
11:00-11:15Coffee break
Session V:Protein Dynamics (chair: A. Liwo)
11:15-11:50L15: T. Clark (Erlangen, Germany) - QM/MM Molecular Dynamics Calculations of Electronic Properties
11:50-12:25L16: A. Koliński (Warsaw, Poland) - Multiscale modeling of protein structure, dynamics and interactions
12:25-12:40L17: A. Sikorski (Warsaw, Poland) - Thermodynamic properties of polypeptide chains. The comparison of some Monte Carlo techniques
12:40-14:40Lunch break
Session VI:Protein structure prediction (chair: A. Koliński)
14:40-15:20L18: A. Godzik (La Jolla, CA, USA) - Structural genomics – surveying the unknown regions of protein structure space
15:20-16:00L19: A. Liwo (Gdańsk, Poland) - Prediction of structure and simulation of dynamics of protein folding with the mezoscopic UNRS force field
16:00-16:15Coffee break
Session VII:Properties of molecular materials (chair: T. Clark)
16:15-16:50L20: R.A. Poirier (St.John’s, Canada) - Interesting properties and applications of the average inter-particle distance
16:50-17:25L21: A. Tachibana (Kyoto, Japan) - Stress tensor description of chemical bonds - formulation of non-classical bond order concept
17:25-18:00L22: Z. Latajka (Wrocław, Poland) - Quantum nature of proton transfer in H-bonded mono- and di-carboxylic acid crystals - path integrals molecular dynamics studies
18:00-18:35L23: B. Kuchta & L. Firlej (Marseille, France) - Modeling of alkanes adsorbed on graphite
18:35-18:50L24: J. C. Wojdeł (Barcelona, Spain) - Influence of cations and water molecules on electron structure of Prussian blue analogues
19:00-21:00Conference grill
June 26, 2008 (Thursday)
9:00-15:30Excursions (A – Szrenica mountain, B – uranium mines & Wang temple)
Session VIII:General session (chair: S. Roszak)
15:30-16:45Fujitsu Poland workshop session - Tools for computational chemistry
16:45-17:00Coffee break
17:00-19:00Poster Session B (P27-P53)
June 27, 2008 (Friday)
Session IX:Protein design (chair: P. Paneth)
9:00-9:40L25: M. Ramos (Porto, Portugal) - Computational mutagenesis and drug discovery
9:40-10:20L26: T. Brinck (Stockholm, Sweden) - Computational search and design of new enzyme activities
10:20-11:00L27: J. Koca (Brno, Czech Republic) - In silico mutagenesis to improve protein binding affinity and selectivity
11:00-11:15Coffee break
Session X:Modeling biomaterials (chair: P. Tchounwou)
11:15-11:55L28: P. Kozłowski (Louisville, KY, USA) - The Co-C bond cleavage in cobalamin-dependent methioninine synthase: a theoretical study
11:55-12:15L29: D. Plewczyński (Warsaw, Poland) - Evaluation of various protein-ligand docking programs
12:15-12:30L30: P. Sharma (Hyderabad, India) - Modelling the noncovalent interactions at the metabolite binding site in purine riboswitches
12:30-12:45L31: S. Sharma (Hyderabad, India) - Design of laser pulses for selective vibrational excitation of amino N-H bond of adenine and A-T base pair using Optimal Control Theory
12:45-14:45Lunch break
Session XI:Drug design I (chair: P. Kafarski)
14:45-15:20L32: P. Tchounwou (Jackson, USA) - Molecular pharmacology of arsenic trioxide and the cure of acute promyelocytic leukemia
15:20-15:55L33: S. Guccione (Catania, Italy) - Identification of novel scaffolds leading to small molecule DNA polymerase-beta inhibitors with potential in neurodegenerative and oncology disorders
15:55-16:30L34: V. Kuzmin (Odessa, Ukraine) - The hierarchical QSAR technology for virtual screening and drug design
16:30-16:45Coffee break
Session XII:Drug design II (chair: V. Kuzmin)
16:45-17:20L35: J. Burda (Prague, Czech Republic) - Electronic Properties and Reaction Mechanisms of Selected Anticancer Metallodrugs
17:20-17:45L36: L. Berlicki (Wroclaw, Poland) - Computer-aided design of inhibitors of amino acids biosynthesis
17:45-18:00L37: T. Zimmermann (Praha, Czech Republic) - Reaction of cisplatin aquation products with cysteine and methionine at constant pH
18:00-18:15L38: E. Muratov (Odessa, Ukraine) - Consensus prediction of aqueous solubility of military compounds
Session XII:Special lecture folowed by conference dinner (chair: J. Leszczyński)
18:30-19:00L39: P.Drożdżewski (Wrocław, Poland) - Normal vibrations and music harmony
June 28, 2008 (Saturday)
Session XIV:Nucleic acids I (chair: J. Murray)
9:00-9:40L40: P. Hobza (Prague, Czech Republic) - Accurate stabilization energies of DNA base pairs
9:40-10:20L41: J. Rak (Gdansk, Poland) - Single strand breaks in DNA induced by low energy electrons. Possible mechanisms
10:20-11:00L42: J. Šponer (Brno, Czech Republic) - RNA base pairing and RNA building blocks
11:00 -11:15Coffee break
Session XIV:Nucleic acids II (chair: J. Burda)
11:15-11:50L43: P. Cysewski (Bydgoszcz, Poland) - The post-SCF complete basis set quantum chemistry characteristics of the energetic heterogeneity of stacking interactions in crystallographic DNA.
11:50-12:05L44: Z. Vokáčová (Praha, Czech Republic) - Probing the structure and dynamics of RNA dinucleoside monophosphates (ApA, ApC, CpA, CpC) with NMR spectroscopy)
12:05-12:45L45: J. Leszczyński (Jackson, MS, USA) - Common convenient misconceptions: theory versus experiment
12:45-13:00Conference closing
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