| Presenter | Title |
| Bevza Alexander | The possible mechanims of action of calix[4]arene C-99 with ligand-bindings center of subfragment-1 ATPase of myometrium |
| Buchkevych Iryna | Investigation of reaction mechanism and isomerism by quantum-chemical calculations of program HYPERCHEM 8 |
| Buczek Aneta | Complete basis sets (CBS) estimation of harmonic and anharmonic frequence of water, formaldehyde, formamide and N-methylformamide
in solution
|
| Chawla Mohit | Structural analysis of Modified base pairs in RNA |
| Chernolevskaya Yelizaveta | The comparison of the vibrational spectra of methanol gas and methanol in argon matrixes with the results of the simulation using the method of molecular dynamics |
| Gorb Leonid | Comprehensive DFT Investigation of 2.-Deoxyadenosine Adducts of cis-2-Butene-1,4-dial Formation |
| Hushcha Tetiana | Reproducing acoustic relaxation kinetics in aqueous solution of human serum albumin by molecular dynamics simulations |
| Ilchenko Mykola | Molecular structure of TMPyP-imidazophenazine conjugates |
| Ilchenko Mykola | Theoretical modeling of the interaction of G-quadruplexes with low-molecular ligands |
| Jakubczyk Michał | Evaluation of the Lewis Acidity of organoboron compounds. Quantum chemical descriptors based on the electron density |
| Kosevich Marina Vadimovna | Analysis of gas phase conformations of poly(ethylene glycol) oligomers complexes with Na+, K+ and Cl ions |
| Kovalenko Sergey | A computational dft study of 6-R-3-(2-aminophenyl)-1,2,4-triazin-5-ones tautomeric forms |
| Lesyk Roman | Docking studies and molecular design of 4-thiazolidinone derivatives as potent BCL-XL inhibitors |
| Levandovskiy Igor | Revisiting the Diels-Alder reaction: origin of selectivity and stability of endo- adducts |
| Mantel Artur | Quantum-chemical study of fluorescent systems capable to nanoagregation |
| Marintsova Nataliya | Quantum-chemical calculations of the complex of 2,3-dichloro-1,4-naphthoquinone with triethylamine |
| Nieradka Marzena | Estimation of ZPV corrections to NMR parameters
via anharmonic calculations
|
| Nikolaienko Tymofii | Statistical properties of intramolecular hydrogen bonds in the DNA structural units |
| Novikov Volodymyr | óomputer modeling and synthesis of quinazoline derivatives of 1,4-naphtoquinone |
| Okovytyy Sergiy | Theoretical investigation of aminolysis reaction of 3,4-epoxysylfolane |
| Omirzak Madi | The interaction of dipropylamine with carbon dioxide: an experimental study of reaction kinetics and quantum chemical calculations |
| Osolodkin Dmitry | Atom-scale Molecular Model of Dengue Virus Envelope Proteins and Membrane |
| Palamarchuk Gennady | Theoretical investigation of protonated forms of 2.-deoxyguanosine-5.-phosphate |
| Pitsevich George | On possibility of transferring ab initio force fields by converting them to dependent coordinates set |
| Pitsevich George | Computer simulation of electron spectra of monomer and low-size clusters of methanol molecule in the approximation TD-DFT/B3LYP/cc-pVTZ |
| Pogorelov Valeriy | Quantum chemical simulation and low-temperature FTIR investigations of the structure and spectral characteristics of methanol monomer and dimer in an argon matrix |
| Pogorelov Valeriy | Computer simulation of the influence of the methanol dimer non-rigidity on the formation of the broadened bands in the FTIR spectra in an argon matrix |
| Rayevsky Alex | Molecular dynamics simulation study of Thermus thermophilus leucyl-tRNA synthetase with its pre- and post-transfer editing substrates |
| Rubin Yuri | Ab initio modeling of molecular structure and interactions in nucleic acid fragments |
| Samzadeh-kermani Alireza | Theoretical study of inter and intramolecular proton transfer in N-hydroxy amidines |
| Shchechkin Igor | Molecular dynamics study of crystallographic and theoretically found conformations of human serum albumin |
| Shestopalova Anna | The influence of sugar switches dynamics on the formation of bending deformation of DNA on base pair level |
| Shishkina Svitlana | Molecular structure and ring inversion profile for heterocycle in 1h-isothiochromen-4(3h)-one 1,1-dioxide |
| Slabko Angelika | The n-sigma* hyperconjugation in HONO and MONO molecules containing the protocovalent bond |
| Solkan Vitaly | Study on decomposition of nitrous oxide on Al-ZSM-5: MP2 versus DFT/B3LYP |
| Solkan Vitaly | MP2 Study of the mechanism of formation of the HOO radical in the (CF3COOH +3O2) system |
| Solkan Vitaly | Proton solvation and self-dissociation of 100% perchloric acid: The quantum-chemical analysis |
| Solkan Vitaly | DFT/B3LYP Study of the mechanism of oxodiazonium ion generation |
| Storoniak Piotr | Computational and photoelectron spectroscopy studies on the anionic uridine homodimers |
| tavakol hossein | Computational study of inter and intramolecular proton transfer in amidrazones |
| Tokar Andrey | The quantum-chemical investigation of epichlorohydrin-trimethylamine reaction mechanism in vacuo |
| Turcheniuk Kostiantyn | (s3l5)-Phosphoranes vs. (s3l3)-thiaphosphiranes: quantum chemical calculations of products of phosphaalkene sulfuration |
| Turovskyj Mykola | Supramolecular reactions of organic peroxides. Docking of the reactants |
| Vakula Olga | Vibrational spectra and DFT calculations of benzimidazole- containing ligands: microhydration and medium influence on vibrational spectra and molecular force fields |
| Vaskivskyi Igor | Evolution of Raman spectra of pyrimidine bases under deuteration |
| Very Thibaut | UV-VISIBLE spectra of ruthenium complexes in interaction with DNA |
| Yaremkevych Helen | The use of modern operating amplifiers for electrophysiology researches |
| Yurenko Yevgen | The role of intermolecular hydrogen bonds in specific binding
of stavudine triphosphate to HIV-reverse transcriptase active site
|
| Zhikol Oleg | Towards estimation of stacking interaction energy
from electron density distribution
|
| Zhovtobriukh Iurii | Computer modeling of molecular aggregation in liotropyc liquid crystal |
| Zubatyuk Roman | Intermolecular interactions in the crystal structure of benzene-acetylene co-crystal |
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