Workshop on
Modeling Interactions in Biomolecules II
Prague, September 5th – 9th, 2005
Scientific Programme
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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 |
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