Workshop on

Modeling Interactions in Biomolecules II

Prague, September 5th 9th, 2005

Home
Scientific Programme
Registration
PhotoGallery
Accommodation
Practical Information
How to get there
Contact

 

Scientific Programme


Monday 10:00-16:00 Registration
(Chairman) 16:00-16:10 Burda Opening
16:10-16:20 Okojie Greetings from JSU
16:20-16:40 Němeček Magnetohydrodynamics (MHD) and Particle Modeling of the Solar Wind - Magnetosphere Interaction
16:40-17:10 Skála Probabilistic Approach To Understanding Quantum Mechanics
coffee break
17:30-18:20 Politzer Halogen Bonding
19:00 Reception
Tuesday
Clark 9:00-9:45 Kozelka Modeling Platinum-DNA Interactions
9:45-10:30 Blomberg Modeling reactions of cytochrome c oxidase
coffee break
10:50-11:20 Broclawik Reaction mechanism for the metabolism of antimigraine drugs on iron site in cytochrome P450 enzymes
11:20-11:50 Murray Computational Studies of Halogenated Hydrocarbon Anesthetics
11:50-12:20 Michalak Bond-Orders and Bond-Orbitals
lunch
Mohamed 14:00-14:30 Leszczynski Structure and Properties of DNA Fragments
14:30-15:00 Shishkin Molecular Structure, Relative stability of Conformers and Intramolecular Hydrogen Bonds in Canonical 2\\\'-Deoxyribonucleotides
15:00-15:30 Schreiber Ground and excited state properties of non-complementary metal--DNA base pairs
coffee break
15:50-16:10 Meyer Systematic quantum chemical studies of nucleic acid bases
16:10-16:30 Nachtigallová Theoretical study of excited states of 7-methyl-Guanine and 9-methyl-Guanine
16:30-16:50 Robertazzi Pi-Stacking in Aromatic Complexes. An Atoms in Molecules and DFT Study
16:50-17:10 Řeha Thermodynamic Stability of DNA Duplex Modified by Nonpolar Base Analogues
coffee break
17:30-17:50 Rutkowska-Zbik DFT Studies on Ligand Binding Properties of Cobalamins
17:50-18:10 Gossens DNA-Binding Of Ruthenium-Arene Anticancer Drugs
18:10-18:30 Dudev Metal Selectivity in Metalloproteins
18:30-18:50 Rázga RNA K-turns - A flexible ribosomal motifs
18:50-19:10 Valdes Phenylalanyl-Glycyl-Glycine Tripetide in the Gas-Phase: A step forward to understand geometry protein structures
dinner
20:30 POSTER SESSION I
Wednesday
Sokalski 9:00-9:45 Clark New methods for simulating biological systems
9:45-10:30 Lim A Novel Forcefield including Ligand?Metal Charge Transfer and Local Polarization for Zn Protein Simulations
coffee break
10:50-11:20 Cruz Conceptual DFT descriptors to model organometallic reactivity
11:20-11:50 Toro-Labbe Reaction Force. A Key Concept to Characterize Reaction Mechanisms
Thursday
Blomberg 9:00-9:30 Sun Examination of Folding of Two Short Helical Peptides Using Molecular Dynamics Simulation
9:30-10:00 Wesolowski First-principles based multi-level computer simulation studies of complex materials
10:00-10:30 Šponer Molecular dynamics simulations of RNA molecules.
coffee break
10:50-11:20 Luque Ligand access in trucated hemoglobin HbN
11:20-11:50 Sugihara Modellining of the Rhodopsin Chromophore
11:50-12:20 Rulíšek QM/MM modelling of the redox active sites in metalloproteins
Lunch
Kozelka 14:00-14:30 Gresh Refinements and Validation of Anisotropic Polarizable Molecular Mechanics. Applications to inhibitor-metalloenzyme complexes.
14:30-15:00 Sundholm Ab initio and density-functional studies of nanomolecules
15:00-15:30 Bondar Mechanism of the retinal deprotonation step in the bacteriorhodopsin photocycle
coffee break
15:50-16:20 Fadrná Influence of ion parameters on molecular dynamics and/or free energy calculation
16:20-16:40 Zhygalko Long-residency hydration, cation binding, and dynamics of Hepatitis Delta Virus ribozyme
16:40-17:00 Waller A New Charge Density Method Applied To The Neurotransmitter Taurine
17:00-17:20 Rungrotmongkol Modelling the enzymatic reaction of HIV-1 reverse transcriptase based on combined quantum mechanical and molecular mechanical (QM/MM) approach
coffee break
17:40-18:00 Andruniow Mechanism of the Initial Conformational Transition of a Photomodulable Peptide
18:00-18:20 Szefczyk Differential transition state stabilization in chorismate mutase
18:20-18:40 Kedzierski Visualization of molecular and catalytic properties
19:00-19:20 Chidthong Study of the Electronic and Absorption Properties of the Fluorene-Pyridine Conjugated Polymers by Theoretical Investigation
dinner
20:30 POSTER SESSION II
Friday
Koca 9:00-9:30 Ruud The ab initio calculation of Raman Optical Activity
9:30-10:00 Sychrovský Calculation of NMR spin-spin coupling constants in bio-molecular complexes and their correlation with the molecular structure
10:00-10:30 Bliznyuk What can be learned from semi-empirical and ab-initio calculations of large biological systems
coffee break
10:50-11:20 Mulholland Insights into enzyme mechanism and catalysis from QM/MM modelling
11:20-11:50 Renugopalakrishnan Protein-based Memory
11:50-12:00 closing remarks
lunch



Notice:

Up to date information is now available:
Scientific Programme
Practical Information
How to get there

Registration is no longer possible.

The 11th International Conference on the Application of Density Functional Theory in Chemistry and Physics will be held in Geneva in September 11-15, 2005.

For other related conferences, you can also try the web page: Chemistry section of the WWW Virtual Library