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Information × Registration Number 0217U001247, 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 01-02-2017 Organization Kharkov National University named after V.N. Karazin popup.description2 Objects of investigation: imidazolium ionic liquids, ion association in non-aqueous solutions of Li-based electrolytes, falcipain-2, 11?-Hydroxysteroid dehydrogenase 1, substituted 1,2,4-oxadiazoles. The aim of this work is to obtain detailed and reliable information on the microscopic structure and interparticle interactions in nonaqueous ion-molecular systems and ionic liquids. Searching for the models for effective classification of potential falcipain-2 inhibitors; searching for the effective inhibitors of 11?-Hydroxysteroid dehydrogenase 1.Methods of investigation: molecular dynamics simulation, ab initio quantum chemical calculations, Kohonen neural network, virtual screening, molecular docking.We employed classical molecular dynamics (MD) simulations to study in detail the spatial, radial, and orientational relative distribution of ions in a set of imidazolium-based ILs, in which the 1-butyl-3-methylimidazolium (C4mim+) cation is coupled with the OAc?, Cl?, BF4?, PF6?, TfO? and TFSA? anion.It was established that strongly basic anions, such as OAc? and Cl? prefer to be located in the imidazolium ring plane next to the C-H2/4-5 sites. By contrast, the other four bulky and weakly coordinating anions tend to occupy positions above/below the plane. Other IL-specific details related to the multiple H-bonding and cation stacking issues are also discussed in the paper. The secondary H-bonding of anions with the alkyl hydrogen atoms of cations as well as the cation-cation alkyl chain aggregation turned out to be poorly sensitive to the nature of the anion.Focusing on lithium bis(oxalato)borate, LiBOB, we show that so-called discrete-continuum solvation approach is required in order to characterize the ion association at the quantitative level. The calculated changes of the Gibbs free energy are overestimated by nearly an order of magnitude by the purely continuum and purely discrete approaches, with the values having the opposite signs. The physically balanced discrete-continuum description predicts weak ion association.In the course of research Kohonen neural network performance has been verified for the classification of different classes of compounds according to their activity against falcipain-2. Learning network makes it easy to predict whether a particular compound exhibits activity against falcipain-2, with the level of errors and performance that is suitable for the initial stages of chemical compounds libraries screening. Product Description popup.authors Батрак А. Вовчинський І. Вьюник І Головізніна К. 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