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.

 

Sunday

 

 

13:00-16:30

registration in hotel Medinek

16:30-17:00

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

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

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

lunch

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

coffee break

16:40-18:40

poster session

19:00

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

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

lunch

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

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

dinner

19:00

organ concert in St. Barbara's  cathedral

20:00

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

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

lunch

14:30-19:00

excursion

19:00

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

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

lunch

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

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

dinner

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

10:50-11:35

I. Cukrowski

H–H bonds between clashing H-atoms in metal complexes

11:35-12:20

closing remarks