Scientific Program


Saturday

 

 

 

 

 

 

 

10:00-17:00

Registration

 

 

17:00-17:15

 

Opening

 

Chairman:

A. Toro-Labbe

 

 

17:15-18:00

A. MacKerell

Towards A Polarizable Force Field For Macromolecules: Optimization Of A Force Field Based On The Classical Drude Oscillator

 

18:00-18:45

P. Hobza

Structure And Properties Of DNA And Proteins: Stabilization Energies Of DNA Base Pairs And Amino Acid Pairs

 

19:20

 

Opening Reception

 

 

 

 

 

Sunday

 

 

 

 

 

 

 

Chairman:

M. Hall

 

 

9:00-9:45

A. Michalak

Localized Orbitals From Chemical Valence Theory

 

9:45-10:30

P. Politzer

Noncovalent Complex Formation Involving Interactions Between Like-Charged Atoms

 

 

Coffee break

 

 

10:50-11:35

T. Andruniow

The Excited-State Time Evolution Of Rhodopsin Investigated With Multiconfigurational Quantum Methodology

 

11:35-12:20

A. Sokalski

What Could We Learn From The Knowledge Of Intermolecular Interaction Energy Components?

 

 

Lunch

 

 

Chairman:

T. Clark

 

 

15:00-15:30

J. Neugebauer

Coupled Excitations Within A Subsystem Formulation Of TDDFT

 

15:30-16:00

V. Sychrovsk

Scalar Coupling Constants Across The Non-Covalent Contacts In RNA Base Pairs, The Cis- And Trans- Watson-Crick/Sugar Edge Base Pair Family

 

16:00-16:30

L. Rulek

Molecular Design Of The Specific Metal-Binding Peptide Sequences From Protein Fragments. A Theory And Experiment

 

16:30-17:00

B. Szefczyk

New Mechanism Of The P-C Bond Cleavage In Phosphonatase From QM/MM Modelling

 

17:30

M. Zbrozek and L. Kuta

Six Sonatas For Two Violins By Jean-Marie Leclair

 

 

 

 

 

19:00

Dinner

 

 

 

 

 

 

Monday

 

 

 

 

 

 

 

Chairman:

P. Hobza

 

 

9:00-9:45

T. Clark

Signal Transduction: The Effect Of Mutations And Modified Inducers On TetR

 

9:45-10:30

M. Hall

Modeling Di-Iron Hydrogenase

 

 

Coffee break

 

 

10:50-11:35

J. Murray

The Complementary Nature Of The Electrostatic Potential And The Local Ionization Energy

 

11:35-12:20

A. Klamt

Most Ab Initio pKa Calculation With COSMO-RS And Latest Improvements By Explicit Water Molecules

 

 

Lunch

 

 

Chairman:

S. Zaric

 

 

15:00-15:30

T. Borowski

Reaction Mechanism Of A Retinal-Forming Carotenoid Oxygenase - A DFT Study

 

15:30-16:00

M. Otyepka

Flexibilities of human microsomal cytochromes P450 studied by classical MD

 

16:00-16:30

K. Riley

Halogen Boding In Biological Systems

 

16:30-17:00

H. Valdes

RI-DFT-D: A Promising Tool For Studying Isolated Small Peptides

 

 

Coffee break

 

 

17:20

POSTER I

 

 

19:00

Dinner

 

 

 

 

 

Tuesday

 

 

 

 

 

Chairman:

U. Ryde

 

9:00-9:30

J. Kozelka

Modeling The Kinetics Of Cisplatin Reactions With DNA: Does DNA Affect Cisplatin Hydrolysis?

9:30-10:00

A. Toro-Labbe

The Electronic Flux In Chemical Reactions. Concept And Applications

 

coffee break

 

10:50-11:35

D. Sundholm

The Primary Steps In The Photoisomerization Reaction Of Retinal

11:35-12:20

J. Korchowiec

Elongation Cutoff Technique Armed With Quantum Fast Multipole Method For Linear SCF Scaling

 

Lunch

 

 

 

 

Wednesday

 

 

 

 

 

Chairman:

F. J. Luque

 

9:00-9:45

J. Koa

Molecular Dynamics Simulations On Cyclin Dependent Kinases; Contribution To Designing New Inhibitors And Understanding Mechanism Of Activation/Inhibition

9:45-10:30

J. poner

Computational Studies Of Nucleic Acids, Advances And Failures

 

Coffee break

 

10:50-11:35

U. Ryde

Theoretical Studies Of Cytochrome P450

11:35-12:20

S. Zaric

Study Of Noncovalent Interactions In Metalloproteins

 

Lunch

 

Chairman:

J. poner

 

15:00-15:30

R.Crehuet

A Dynamic View Of Enzyme Catalysis

15:30-16:00

K.Rblov

Study Of Unusual RNA Structures Using Molecular Dynamics Methods

16:00-16:30

M. Prokop

TRITON: Graphic Software For Docking Ligands To Protein Mutants

 

16:30-17:00

J. Wiesner

Tryptophane As A Rotating Flap: Omega Loop Dynamics In Acetylcholinesterase

17:00-17:30

G. Hill

Methylation Effects On DNA Bases And Base Pairs

 

Coffee break

 

17:50

POSTER II

 

19:00

Dinner

 

 

 

 

Thursday

 

 

 

 

 

Chairman:

A. Sokalski

 

9:00-9:45

F. J. Luque

Molecular Basis Of The NO Detoxification Mechanism In Truncated Hemoglobin N

9:45-10:30

O. Ventura

Observation Of Enzymatic Proton Networks By Combined X-Ray And Neutron Crystallography Supported By QM/MD Calculations

 

Coffee break

 

10:50-11:35

N. Gresh

Refinements And Validations Of The SIBFA Polarizable Molecular Mechanics

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

12:20-12:30

 

Closing Remarks

 

 

 

 

Lunch

 

 

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).