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Information × Registration Number 0218U001246, 0115U000483 , R & D reports Title Conceptual Foundations prediction of functional properties of ion-molecular systems and molecular complexes popup.stage_title Head V'unik Ivan, Registration Date 02-03-2018 Organization Kharkov National University named after V.N. Karazin popup.description2 Objects of investigation: mixtures of ionic liquids with molecular solvents, solutions of 1-1 electrolytes in PC, ?-BL and mixtures of PC with 1,2-DME, model of acetonitrile molecule for MD simulations, glycogen synthase kinase 3. The aim of this work is to obtain detailed and reliable information on the microscopic structure, ions and molecular dynamics and interparticle interactions in nonaqueous ion-molecular systems and ionic liquids; searching for models of quantitative relationships "spatial structure - activity" and searching for effective inhibitors of glycogen synthase kinase. Methods of investigation: conductometry, NMR, MD simulation, ab initio MD simulation, virtual screening, molecular docking. Experimental data on limiting molar conductance of 1-1 electrolytes in PC, ?-BL and mixtures of PC with 1,2-DME presented as well as limiting conductance of single ions in wide temperature range. Mixtures of ionic liquids BmimBF4, BmimPF6, BmimTfO, and BmimTFSI with AN, ?-BL, and PC were investigated with 1H-NMR diffusometry method at 300 K. Diffusion coefficients exponentially decrease with increasing RTIL mole fraction. A new potential (force field) model for acetonitrile molecule was developed on the basis of quantum chemical calculations, ab initio molecular dynamics simulations and empirical parameterization. The developed potential model was tested for its ability to reproduce the experimental properties of neat acetonitrile in the range of temperatures between 228.15 and 348.15 K. The purpose of this investigation was design and computer search for molecules that can suppress GSK-3. The work considers competitive inhibition and suggests molecules that can act on this mechanism. For competitive inhibitors, a virtual screening system based on enzyme structures and known inhibitors has been developed and allows to obtain statistically reliable results. On the basis of large series of inhibitors models of quantitative relationships "spatial structure-activity" (QSAR) were constructed, which allow predicting the amount of inhibitory activity for their new analogues. Product Description popup.authors Батрак А. Вовчинський І. Вьюник І Калугін О. Коверга В. Колесник Я. Корсун О. Кравченко А. Мереха Б. Нікітіна А. Новіков Д. Рябчунова А. Ткаченко В. Філатов Я. Черножук Т. popup.nrat_date 2020-04-02 Close