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Saturday |
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10:00-17:00 |
Registration |
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17:00-17:15 |
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Opening |
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Chairman: |
A. Toro-Labbe |
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17:15-18:00 |
A. MacKerell |
Towards A Polarizable Force Field For Macromolecules: Optimization Of A Force Field Based On The Classical Drude Oscillator |
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18:00-18:45 |
P. Hobza |
Structure And Properties Of DNA And Proteins: Stabilization Energies Of DNA Base Pairs And Amino Acid Pairs |
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19:20 |
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Opening Reception |
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Sunday |
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Chairman: |
M. Hall |
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9:00-9:45 |
A. Michalak |
Localized Orbitals From Chemical Valence Theory |
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9:45-10:30 |
P. Politzer |
Noncovalent Complex Formation Involving Interactions Between Like-Charged Atoms |
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Coffee break |
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10:50-11:35 |
T. Andruniow |
The Excited-State Time Evolution Of Rhodopsin Investigated With Multiconfigurational Quantum Methodology |
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11:35-12:20 |
A. Sokalski |
What Could We Learn From The Knowledge Of Intermolecular Interaction Energy Components? |
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Lunch |
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Chairman: |
T. Clark |
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15:00-15:30 |
J. Neugebauer |
Coupled Excitations Within A Subsystem Formulation Of TDDFT |
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15:30-16:00 |
V. Sychrovský |
Scalar Coupling Constants Across The Non-Covalent Contacts In RNA Base Pairs, The Cis- And Trans- Watson-Crick/Sugar Edge Base Pair Family |
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16:00-16:30 |
L. Rulíšek |
Molecular Design Of The Specific Metal-Binding Peptide Sequences From Protein Fragments. A Theory And Experiment |
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16:30-17:00 |
B. Szefczyk |
New Mechanism Of The P-C Bond Cleavage In Phosphonatase From QM/MM Modelling |
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17:30 |
M. Zbrozek and L. Kuta |
Six Sonatas For Two Violins By Jean-Marie Leclair |
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19:00 |
Dinner |
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Monday |
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Chairman: |
P. Hobza |
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9:00-9:45 |
T. Clark |
Signal Transduction: The Effect Of Mutations And Modified Inducers On TetR |
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9:45-10:30 |
M. Hall |
Modeling Di-Iron Hydrogenase |
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Coffee break |
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10:50-11:35 |
J. Murray |
The Complementary Nature Of The Electrostatic Potential And The Local Ionization Energy |
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11:35-12:20 |
A. Klamt |
Most Ab Initio pKa Calculation With COSMO-RS And Latest Improvements By Explicit Water Molecules |
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Lunch |
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Chairman: |
S. Zaric |
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15:00-15:30 |
T. Borowski |
Reaction Mechanism Of A Retinal-Forming Carotenoid Oxygenase - A DFT Study |
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15:30-16:00 |
M. Otyepka |
Flexibilities of human microsomal cytochromes P450 studied by classical MD |
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16:00-16:30 |
K. Riley |
Halogen Boding In Biological Systems |
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16:30-17:00 |
H. Valdes |
RI-DFT-D: A Promising Tool For Studying Isolated Small Peptides |
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Coffee break |
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17:20 |
POSTER I |
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19:00 |
Dinner |
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Tuesday |
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Chairman: |
U. Ryde |
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9:00-9:30 |
J. Kozelka |
Modeling The Kinetics Of Cisplatin Reactions With DNA: Does DNA Affect Cisplatin Hydrolysis? |
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9:30-10:00 |
A. Toro-Labbe |
The Electronic Flux In Chemical Reactions. Concept And Applications |
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coffee break |
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10:50-11:35 |
D. Sundholm |
The Primary Steps In The Photoisomerization Reaction Of Retinal |
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11:35-12:20 |
J. Korchowiec |
Elongation Cutoff Technique Armed With Quantum Fast Multipole Method For Linear SCF Scaling |
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Lunch |
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Wednesday |
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Chairman: |
F. J. Luque |
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9:00-9:45 |
J. Koèa |
Molecular Dynamics Simulations On Cyclin Dependent Kinases; Contribution To Designing New Inhibitors And Understanding Mechanism Of Activation/Inhibition |
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9:45-10:30 |
J. Šponer |
Computational Studies Of Nucleic Acids, Advances And Failures |
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Coffee break |
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10:50-11:35 |
U. Ryde |
Theoretical Studies Of Cytochrome P450 |
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11:35-12:20 |
S. Zaric |
Study Of Noncovalent Interactions In Metalloproteins |
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Lunch |
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Chairman: |
J. Šponer |
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15:00-15:30 |
R.Crehuet |
A Dynamic View Of Enzyme Catalysis |
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15:30-16:00 |
K.Réblová |
Study Of Unusual RNA Structures Using Molecular Dynamics Methods |
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16:00-16:30 |
M. Prokop |
TRITON: Graphic Software For Docking Ligands To Protein Mutants |
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16:30-17:00 |
J. Wiesner |
Tryptophane As A Rotating Flap: Omega Loop Dynamics In Acetylcholinesterase |
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17:00-17:30 |
G. Hill |
Methylation Effects On DNA Bases And Base Pairs |
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Coffee break |
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17:50 |
POSTER II |
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19:00 |
Dinner |
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Thursday |
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Chairman: |
A. Sokalski |
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9:00-9:45 |
F. J. Luque |
Molecular Basis Of The NO Detoxification Mechanism In Truncated Hemoglobin N |
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9:45-10:30 |
O. Ventura |
Observation Of Enzymatic Proton Networks By Combined X-Ray And Neutron Crystallography Supported By QM/MD Calculations |
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Coffee break |
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10:50-11:35 |
N. Gresh |
Refinements And Validations Of The SIBFA Polarizable Molecular Mechanics |
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11:35-12:20 |
A. Wierzbicki |
The Importance Of Nonpolar Interactions In The Structure-Function Relationship In The Mechanism Of Action Of The Type I Antifreeze Proteins |
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12:20-12:30 |
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Closing Remarks |
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Lunch |
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Concert program: two excellent Czech violinists Martin Zbrozek and Lukas Kuta will perform six sonatas for two violins by French composer Jean-Marie Leclair (1692-1764).
