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Ukrainian-American Laboratory of Computational Chemistry

SSI "Institute for Single Crystals" of National Academy of Sciences of Ukraine, Kharkiv, Ukraine
Interdisciplinary Center for Nanotoxicity, Jackson MS, USA

A.V.Bogatsky Physico-Chemical Institute of the National Academy of Sciences of Ukraine

Methods and Applications of Computational Chemistry

Third Symposium

28 June - 2 July 2009, Odesa, Ukraine

Under support of International Research Office of US Army ERDC, J/S "Interchem", "Enamine", and Technology Park "Institute for Single Crystals"

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This is the final schedule. A PDF file formatted for two-side print you might find here. Please note the first poster session shifted from June 30 to June 29 (a complete schedule for the poster sessions is here).

28 June
8:00 - 18:00Arriving, registration
15:00 - 18:00Excursion: Odesa city overview
29 June
8:30 - 9:30Registration
9:30 - 9:45Brief foreword
Morning session. Chairmen: Prof. Z.Latajka, Prof. T. van Mourik
9:45 - 10:15Alexander Bagatur'yants "Quantum Chemistry and Materials Science"
10:15 - 10:45Ilya Kaplan "Problems in the Computational Studies of Transition-metal Clusters with 3d Electrons. Mn2"
10:45 - 11:15Szczepan Roszak "Theoretical Studies of Property Variations in Oligomers Precursors of Conducting Polymers"
11:15 - 11:30Nicolay Malomuzh "To What Extent are Thermodynamic Properties of Water Argon-like?"
11:30 - 12:00Coffee break
12:00 - 12:30Frances Hill "Assessing the Environmental Impacts of High Nitrogen Explosives: A Computational Chemical Approach"
12:30 - 13:00Eduard Matito "Extrapolation of the PES Using First and Second Derivatives"
13:00 - 13:30Leonid Gorb "An ab initio Molecular Dynamics Study on the Initial Chemical Events in Nitramines: Mechanism and Kinetics of Thermal Decomposition of CL-20"
13:30 - 13:45Dmytro Babyuk "Application of Quantum Trajectories to Collinear Reactive Scattering in the Hydrogen Exchange Reaction H+ClH' = HCl + H'"
13:45 - 14:45Lunch
Afternoon session. Chairman: Prof. I.Kaplan
14:45 - 15:15Philip Hoggan "Structure Harmonics in Slater Basis Sets: Strategy and Applications for Metabolic NMR"
15:15 - 15:30Andreas Theophilou "Minimum Principles and Asymmetry in Hartree-Fock and Density Functional Theory"
15:30 - 15:45Vladimir Ivanov "Electronically Excited States In The Multireference State-Specific Coupled Cluster Theory"
15:45 - 16:00Valery Virovoj "Deterministic Chaos in Oscillating Reactions with Three Component"
16:00 - 16:15Vladyslav Cheranovskii "On the Energy Spectrum and Low-Temperature Thermodynamics of Model Ferrimagnet Having One-Dimensional Magnetic Sublattice of Spin Tube Type"
16:15 - 16:30Vladimir Khavryuchenko "Spin Catalysis in the Process of H2S Oxidation with Quinones and Quinoid Groups on the Surface of Active Carbon: A Quantum Chemical Insight"
16:30 - 17:00Coffee break
17:00 - 19:00First poster session
30 June
Morning session. Chairmen: Prof. D.Close, Prof. A.Sokalski
9:00 - 9:30Zdzislaw Latajka "Quantum Chemical Topology Description of the Nature of Chemical Bonds and Chemical Reactions"
9:30 - 10:00Vladimir Tsirelson "Looking for the Bonding Descriptors Based on Electron Density"
10:00 - 10:30Oleg Shishkin "Intermolecular Interactions with Participation of π-System in Supramolecular Complexes and Molecular Crystals"
10:30 - 11:00Konstantin Lyssenko "Bond Energy Estimation via XRD: from H-EH Interactions to Metal-Ligand Bonds"
11:00 - 11:30Coffee break
11:30 - 12:00Michal Cyranski "Energetic Aspects of Cyclic π-Electron Delocalization"
12:00 - 12:30Remi Chauvin "Shaping the Key to Aromaticity"
12:30 - 13:00Gerbert Kamalov "Crown Ethers Complexes with Chromium(VI) Compounds. Supramolecular Aspects of Structure and Reactivity"
13:00 - 13:30Xavier Assfeld "From Simple Molecules to Biomolecules: a Hierarchy of Complexity. Some Applications on the Electron Addition on Dichalcogen Bond"
13:30 - 14:30Lunch
Afternoon session. Chairman: Prof. R.Chauvin
14:30 - 15:00Jiande Gu "Low-Energy Electron attachment to DNA fragments"
15:00 - 15:30Tanja van Mourik "Explicit Hydration of Nucleic Acid Bases"
15:30 - 16:00Leonid Sukhodub "Intermolecular Interactions of DNA Bases and the Bases with Water Molecules: Mass Spectrometric Studies"
16:00 - 16:15Igor Zhiganyuk "Nature of the Positive and Negative Hydration for Single Charged Ions of Alkali Metals in Water Solutions"
16:15 - 16:30Oleksandr Slobodyanyuk "Abnormal Shifts in Raman Spectra of Deuterated Cytidine and 6-Azacytidine: Experimental and Calculated"
17:10 - 20:00Reception
1 July
Morning session. Chairmen: Prof. T.Clark, Prof. J.Leszczynski
9:00 - 9:30Alex Tropsha "Prediction of Animal Toxicity Endpoints Using a Combination of Chemical and Biological in vitro Descriptors of Molecules"
9:30 - 10:00Vladimir Palyulin "Molecular Design of Neuroprotectors"
10:00 - 10:30Patrick Bultinck "The Promise (or not) of Quantum Chemistry in QSAR"
10:30 - 11:00Serge Tratch "Computer-Assisted Search for New Types of Organic Reactions: an Application of the ARGENT-1 Program"
11:00 - 11:30Coffee break
11:30 - 12:00Victor Kuz'min "Properties of Compounds Mixtures - Challenge for QSAR/QSPR Analysis"
12:00 - 12:15Anatoliy Artemenko "QSAR Analysis of the Antiherpetic Activity of Macroheterocyclic Compounds and Its Structural Analogs"
12:15 - 12:30Pavel Polishchuk "Application and Efficacy of Random Forest Method for QSAR Analysis"
12:30 - 12:45Eugene Muratov "Trust, but Verify: Principles of Dataset Curation for Cheminformatics Research"
12:45 - 13:00Alexey Lagunin "Creation and External Validation of QSAR Models for Cyclooxygenase/Lipoxygenase Inhibitors"
13:00 - 13:15Alexey Zakharov "QSAR Modelling of Rodent Acute Toxicity"
13:15 - 13:30Andriy Golub "Computer-Aided Design Of Novel Protein Kinase CK2 Inhibitors"
13:30 - 14:30Lunch
Afternoon session. Chairman: Prof. V.Palyulin
14:30 - 14:45Nina Kharchevnikova "Quantum Chemical Simulation of Metabolism, Toxicity, Carcinogenic Potency, and Biodegradation of Benzene Derivatives"
14:45 - 15:15Tim Clark "Molecular Dynamics and Signal Transduction"
15:15 - 15:45 
15:45 - 16:00Inta Liepina "Amyloid Formation of Two Abl-SH3 Domain Peptides"
16:00 - 16:15Dmytro Hovorun "Comprehensive Conformational Snalysis of Canonical and Modified Nucleosides: Structure-Activity Relationship. Ab initio DFT and MP2 Study"
16:15 - 16:30Yuri Rubin "Modeling of Electronic and Molecular Structures of M-DNA Fragments: from Monomer to Stacking Oligomers"
16:30 - 17:00Coffee break
17:00 - 19:00Second poster session
2 July
Morning session. Chairmen: Prof. P.Bultinck, Prof. V.Tsirelson
9:00 - 9:30Andrzej Sokalski "Analysis of Interactions within Catalytic Sites"
9:30 - 10:00Frank Hagelberg "Magnetism in Novel Metallofullerenes and Ultrashort Carbon Nanotubes"
10:00 - 10:30David Close "Problems with Delocalized Cations in Stacked Purines"
10:30 - 10:45Pavel D'yachkov "Linear Augmented Cylindrical Wave Method for Calculating the Pristine and Chemically Modified Nanotubes"
10:45 - 11:00 Tugba Tugsuz Arifioglu "DFT Calculations of Substituent and Solvent Effects on the Electrode Potentials of Imidazole and its Derivatives"
11:00 - 11:30Coffee break
11:30 - 12:00Jerzy Leszczynski "Addressing Challenges of the First Part of the 21th Century: Merging Nano- and Bio- Chemistry"
12:00 - 12:15Mykola Turovskyj "Molecular Modelling of Supramolecular Reactions of Organic Peroxides and Onium Salts"
12:15 - 12:30Tatyana Shubina "Theoretical Investigations of DEA-NONOate Decomposition Pathways"
12:30 - 12:45Iryna Doroshenko "The Kinetics of Cluster Formation during the Phase Transition Gas-Liquid in Alcohols"
12:45 - 13:00Closing remarks
13:00 - 14:00Lunch
14:30 - 17:30Excursion: Odesa catacombs

Last update: June 24 2009.