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Modeling Interaction in Biomolecules 2011
Oral contributions can be either in MS PowerPoint (best 2010 or 2011) or in pdf. Linux, Windows7 or Mac OSX(Lion) notebooks are to speakers disposal. USB flash is the best medium for data transfer.
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Sunday |
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13:00-16:30 |
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registration in hotel Medinek |
16:30-17:00 |
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Conference openining |
17:00-18:00 |
M. Yanez |
Unimolecular Reactivity of Uracil-M2+ (M = Cu, Ca) Complexes and Assisted Intramolecular Proton Transfer in (uracil)2Ca2+ Systems |
18:30-21:30 |
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open-air banquet |
Monday |
chairman: D. Salahub |
9:00-945 |
M. Orozco |
On silico navigation in the dna world |
9:45-10:30 |
L. Gorb |
Thermodynamics and kinetics of proton transfer in DNA constituents |
10:30-10:50 |
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coffee break |
10:50-11:35 |
R. Ettrich |
Functional coupling of duplex translocation to DNA cleavage in a Type I restriction enzyme |
11:35-12:20 |
N. Gresh |
Polarizable water networks in ligand-protein recognition |
12:20-14:30 |
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lunch |
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chairlady: M. Sodupe |
14:30-15:00 |
Z. Chval |
Pt(II) drugs: metabolism and binding to DNA |
15:00-15:30 |
J. Husby |
Molecular Modeling Studies of the STAT3 homodimer: DNA Complex |
15:30-16:00 |
J. Wiesner |
pKa Calculation for Selected Active Site Residues in Acetylcholinesterase |
16:00-16:20 |
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coffee break |
16:40-18:40 |
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poster session |
19:00 |
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dinner |
Tuesday |
chairman: M. Yanez |
9:00-945 |
M. Sodupe |
Computational models of Cu2+ complexes relevant to Alzheimer's disease |
9:45-10:30 |
D. Salahub |
Electron transfer and other reactions in proteins - towards an understanding of the effects of quantum decoherence |
10:30-10:50 |
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coffee break |
10:50-11:35 |
C. Lim |
Ion Selectivity in K and Na Ion Channels |
11:35-12:20 |
N. Russo |
Computational Bio-inorganic Chemistry and Anticancer Drugs |
12:20-14:30 |
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lunch |
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chairlady: S. Zaric |
14:30-15:00 |
J. Platts |
Local Correlation Methods for Non-Covalent Interactions |
15:00-15:30 |
M. Straka |
Metallophlic interactions in nucleic acids. |
15:30-16:00 |
D. Reha |
Applications of QM/MM Calculations with MM Polarization Relevant to Fragment Based Drug Design |
16:00-16:20 |
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coffee break |
16:20-16:50 |
T. Dudev |
Competition between Li+ and Mg2+ in metalloproteins. Implications for lithium therapy. |
16:50-17:20 |
D. Rutkowska-Zbik |
How Do Chelating Ligands Influence Coordination Properties of Mg2+? |
17:30-19:00 |
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dinner |
19:00 |
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organ concert in St. Barbara's cathedral |
20:00 |
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night tour to St. Barbara's cathedral and St. Jakob's church |
Wednesday |
chairman: A. Michalak |
9:00-945 |
M. Hall |
Adding Protons and Electrons to Models for Iron-Iron Hydrogenase |
9:45-10:30 |
P. Bouř |
The Raman Optical Activity as a Probe of Molecular Structure |
10:30-10:50 |
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coffee break |
10:50-11:35 |
T. Wesolowski |
Electronic excitations of organic chromophores in condensed phase |
11:35-12:20 |
D. Sundholm |
Coupled-cluster studies of excited states biomolecules |
12:20-14:30 |
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lunch |
14:30-19:00 |
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excursion |
19:00 |
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dinner |
Thursday |
chairman: M. Hall |
9:00-945 |
A. Sokalski |
Predictive power of electrostatic models |
9:45-10:30 |
S. Grabowski |
Non-bonding interactions; from model systems to biomolecules |
10:30-10:50 |
coffee break |
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10:50-11:35 |
P. Politzer |
Perspectives on Halogen Bonding: lex parsimoniae - Select the hypothesis that makes the fewest new assumptions (Occam’s Razor) |
11:35-12:20 |
S. Zaric |
Noncovalent Interactions Of Aromatic Rings In Proteins |
12:20-14:30 |
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lunch |
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chairman: P. Mach |
14:30-15:00 |
M. Maly |
Molecular modeling of dendrimers and their interactions with molecules of biomedical interest. |
15:00-15:30 |
R. Matuška |
Systematic Study of Carbohydrate-Aromatic CH-pi Dispersion Interaction by DFT and Highly Correlated Ab Initio Methods |
15:30-16:00 |
A. Robertazzi |
Recent advances in anion?? interactions |
16:00-16:20 |
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coffee break |
16:20-16:50 |
K. Riley |
Halogen Bonds in Protein-Ligand Interactions |
16:50-17:20 |
M. Melichercik |
Effect of model peptides' sidechains to phospholipid bilayers |
17:20-17:50 |
P. Kulhanek |
Virtual screening and in silico design of novel inhibitors of bacterial lectins |
19:00 |
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dinner |
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Friday |
chairman: A.W. Sokalski |
9:00-945 |
A. Michalak |
Importance of weak, secondary interactions in catalysis - example of olefin polymerization |
9:45-10:30 |
M. Mitoraj |
Hydrogen and Halogen Bonding - An Insight from Combined Charge and Energy Decomposition Scheme (ETS-NOCV) |
10:30-10:50 |
coffee break |
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10:50-11:35 |
I. Cukrowski |
H–H bonds between clashing H-atoms in metal complexes |
11:35-12:20 |
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closing remarks |