The transformations being the result of complexation are reflected in changes of geometrical, energetic and topological parameters. This chapter reviews the results of molecular modeling of iodine-containing drugs. They are active ingredients of mixtures that in aqueous solutions consist of molecular iodine, bio-organic ligands, and potassium and lithium halogenides.
In these drugs molecular iodine is in such an active form that after oral administration it minimizes toxic effects in humans. In these types of complexes the electronic structure of the I 2 molecule is different from the electronic structure of I 2 in complexes with organic ligands, or in its free state. Interestingly, in the AC the molecular iodine exhibits acceptor properties with respect to polypeptides, and donor properties with respect to lithium halide. Our group was the first to propose the molecular model of active complexes of the iodine-containing drugs.
Model system of the water-glycine KI 3 -LiCl-ethanol was considered in this study. The calculations of the spectral parameters of the proposed structures are in good agreement with the experimental data of UV and IR spectral investigations. In such structures, molecular iodine binds both the nucleotide triplet and lithium halogenides. We have shown that the presence of molecular iodine is vital for activity of compounds that inhibit the active site of HIV-1 integrase.
CHEM599: Quantum Chemistry in Real World
Iodine prevents the active site of integrase from the formation of a complex with HIV DNA and inhibits the active complex of integrase and viral DNA, becoming the center of another nucleoprotein complex, and binding together the active site of integrase and viral DNA. Gulnara A. Yuldasheva, Georgii M. Zhidomirov, Jerzy Leszczynski, Aleksandr I. The extent of Si passivation after every deposition step was studied by scanning the band structure calculated using Density Functional Theory with periodic boundary conditions. The atomic structure of the optimized Si surface was compared to the one of Si for which more information is available.
Our modeling reproduces most features of the use of trimethylaluminium or any other organic ligand as Al precursor along O 2 plasma assisted atomic layer deposition PA ALD when the organic ligands are completely oxidized so that their participation can be neglected in the deposition as already shown experimentally. Such theoretical work should be the first step for the elaboration of computational tools for the passivation of silicon with amorphous oxides. Andrey A. Rybakov, Alexander V. Larin, Daniel P.
Current Group Research
Vercauteren, Georgy M. Computational studies of common compounds are already standard ways of their investigations. However, modeling properties of nanomaterials has been always a challenging task. This chapter reveals important differences between approaches applied to these two groups of species. The development of an optimal descriptor provides one of the efficient ways for the computational techniques to estimate endpoints related to nanospecies. Notably, the optimal descriptor can represent a translator of eclectic information into the endpoint prediction.
Development of the optimal descriptor could start with consideration of a hybrid of topological indices calculated with the adjacency matrix of the molecular graph and application of additive scheme where a physicochemical parameter is modeled as the summation of contributions of molecular fragments. Further, the optimal descriptor might be advanced by taking into account contributions of various physicochemical conditions.
The title mirrors the name of the annual international conference "Conference on Current Trends on Computational Chemistry" CCTCC which has become a popular discussion ground for eminent Theoretical and Computational Chemists and has been honored by the presence of several Nobel Laureates. Practical Aspects of Computational Chemistry III is aimed at theoretical and computational chemists, physical chemists, material scientists and those who are eager to apply computational chemistry methods to problems of chemical and physical importance.
The book is a valuable resource for undergraduate, graduate and PhD students as well as established researchers. Passar bra ihop. Soil Physics Manoj K Shukla. Computational Materials Science Jerzy Leszczynski. Ladda ned. Bloggat om Practical Aspects of Computational Chemis Engineering of Chemical Complexity. Alexander S Mikhailov. Plasma Chemistry and Catalysis in Gases and Liquids.
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Microfluidic Reactors for Polymer Particles. Eugenia Kumacheva. Double-Gyroid-Structured Functional Materials.
Maik Rudolf Johann Scherer. Hybrid Nanocomposites for Nanotechnology. Lhadi Merhari. Cleaner Combustion. Functional Metal Oxides. Satishchandra Balkrishna Ogale. Multiscale Modelling of Organic and Hybrid Photovoltaics. David Beljonne.
Vibrational Spectroscopy at Electrified Interfaces. George Hasegawa. Polymer Thermodynamics. Sabine Enders. Polymer Morphology. Qipeng Guo.
Jerzy Leszczynski (Author of Handbook of Computational Chemistry)
New Frontiers of Nanoparticles and Nanocomposite Materials. Ali Shokuhfar. Hierarchically Structured Porous Materials. Xiao-Yu Yang. Jingbo Louise Liu. Peter Z Qin. Physical Chemistry of Gas-Liquid Interfaces.
Jennifer A. Physics of Organic Semiconductors. Chihaya Adachi. Complex Macromolecular Systems II. Axel H. Materials and Processes for Next Generation Lithography. Alex Robinson. Cristian V. Fluorescence Studies of Polymer Containing Systems. Advances in Organic Crystal Chemistry. Rui Tamura. Ling Zang. Principles of Evolution.
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Supramolecular Soft Matter. Takashi Nakanishi. Doping of Carbon Nanotubes. Sergey Bulyarskiy. Graham A. Non-equilibrium Phenomena in Confined Soft Matter. Simone Napolitano. Advances in Macromolecules. Maria Vittoria Russo. Trends in Computational Nanomechanics. Traian Dumitrica. Solar Energy for Fuels. Exotic Properties of Carbon Nanomatter. Mihai V. Membrane Biophysics.
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