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SCHEDULE OF THE FOURTH INTERNATIONAL SYMPOSIUM
METHODS AND APPLICATIONS OF COMPUTATIONAL CHEMISTRY
Plase note that Poster Session 2 is scheduled now to 29 June, the conference dinner – to 30 June. 28 June «generic theory» session; Poster Session 1
Afternoon session, chairmen Prof. T. Clark, Dr. L. Gorb Importance of electrostatic effects in modeling molecular materials Valence Bond type analysis of (Frozen) Molecular Orbital based calculations Constrained optimized potential method for excited states Local hybrids: a new generation of exchange-correlation functionals for the Alexey description of a wide range of properties ELF analysis of the coordinating properties of strongly or poorly donating ligands From DFT to Liquid Phase Thermodynamics and Back Complete basis set limit (CBS) prediction of accurate NMR parameters poster session 1 (QSAR+.)
29 June QSAR session; Poster Session 2
Morning session, chairmen Prof. A. Sokalski, Prof. A. Varnek The use of continuous molecular fields and quantum similarity measures in Generative Topographic Maps (GTM) as a universal tool for data visualization, predicting activity profiles and comparison of databases Interpretation of QSAR models based on Random Forest method On categorization of chiral and achiral substituted derivatives of rigid organic Computer-aided approaches to virtual screening and rational design of Using the kernel-methods for solving the «structure-property» task Consensus QSAR Modeling of Ames Mutagenicity Afternoon session, chairman Dr. V. Poroikov Prediction of protein-ligand interaction fingerprints Thermodynamic and evolutionary aspects of structure fluctuations in proteins Classification of binding site conformations on the example of protein tyrosine Anticancer thiazolidinones design: Mining of 60-cell lines experimental data In silico fragment-based design of novel anti-inflammatory agents New QSPR equations for accurate prediction of octanol-water partition coefficient Using QSPR methodology for accurate prediction of temperature related poster session 2
30 June «Surface and Materials Science» session; conference dinner
Morning session, chairmen Prof. R. Chauvin, Prof. V. Tsirelson Computational chemistry as a tool for designing functionalized materials Supramolecular architecture of molecular crystals derived from analysis of On the use of electronic delocalization indices of aromaticity in all-metal clusters The implicit electrostatic solvent model with continuous dielectric permittivity Modelling zwitterions in solution: 3-fluoro-γ-aminobutyric acid (3F-GABA) First principles molecular dynamics investigations of Si-based nanolayered Interaction between molecular oxygen and the (111) and (100) faces of Afternoon session, chairman Prof. Z. Latajka Theoretical chemistry of zeolite reactivity: from molecular understanding towards Adsorption of amino acids on the TiO2(110) surface Charge Transfer in Substrate Binding and Activation by Cationic Sites in Zeolites: Prediction of adsorption Gibbs free energy at M05-2X DFT Level of theory: an Interaction of nitro-compounds with a surface of carbon Magnetic effects in finite single-walled carbon nanotubes from first principles Modeling the interaction of molecular and radical particles with surface of Quantum-chemical study of adhesion contact of heterogeneous metals in 1 July «biology and biotechnology» session; excursion
Morning session, chairmen Prof. J. Sponer, Dr. J. Burda Quantum-chemical calculations on nucleic acids sugar-phosphate backbone. From reference computations to refinement of the molecular mechanics force fields Proton transfer dynamics in strong intramolecular hydrogen bonded systems Conformational variety and intramolecular tautomerization of mutagenic base Gas-phase spectroscopy of biomolecules and ab initio simulations Calculated Vertical Ionization Energies of the Common α-Amino Acids in the Gas Atomistic Multiscale Simulation of Nanostructured Materials for Photonic Structure and spectral bands shifts for dimers and aggregates of monomethyne Application of CCT Technique to Simulate Vibrational Spectra of Nucleic Acid Afternoon session, chairman Dr. T. van Mourik The thermodynamic and kinetic description of the reactions of the organometallic First principle study of structure and interconversion of native cellulose phases Water-assisted mechanism of 2-aminooxazole formation in prebiotically plausible Molecular dynamics of proteins: optimal criteria for reliable trajectories The complexation between ibuprofen, declofenac and insulin with the low 2 July «special theory and classes of compounds» session
Morning session, chairmen Prof. J. Leszczynski, Prof. I. Mayer Influence of dimensionality, polarity, and aromaticity on spectroscopical and optical properties of carbo-chromophores Fragmentation of negative ions induced by electron capture – theoretical Alkaline hydrolysis of nitroaromatic compounds: M06-2x DFT study Experimental and theoretical studies on the conformational properties of the E Malgorzata and Z isomers of dehydrophenylalanine residue Island charge distribution in the W-shaped 2,3,4-triphosphapentadienyl Antiferromagnetic ordering in the conjugated chains of disordered postoplymeric Confinement effect on p-nitroaniline properties Magnetic properties of strongly correlated one-dimensional lattice models of some transition metals complex compounds Total oral presentations time: 25:30 (incl opening/closing)
Total presentations: 37 plenary, 26 brief oral
MACC-4 Symposium
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Source: http://old.lp.edu.ua/fileadmin/news/2011/prog_symp_chem-06-11.pdf