Search Results - "Katkova, E.V."
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Full-atomistic nanoscale modeling of the ion beam sputtering deposition of SiO2 thin films
Published in Journal of non-crystalline solids (15-09-2016)“…The previously developed high-performance parallel method of the atomistic simulation of the ion beam sputtering deposition process is applied to the SiO2 thin…”
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Annealing of deposited SiO_2 thin films: full-atomistic simulation results
Published in Optical materials express (01-12-2016)Get full text
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Accuracy comparison of several common implicit solvent models and their implementations in the context of protein-ligand binding
Published in Journal of molecular graphics & modelling (01-03-2017)“…[Display omitted] •Implicit solvent models are compared with each other and with the explicit solvent.•Choice of solvation model parameters has strong…”
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Combined Docking with Classical Force Field and Quantum Chemical Semiempirical Method PM7
Published in Advances in Bioinformatics (2017)“…Results of the combined use of the classical force field and the recent quantum chemical PM7 method for docking are presented. Initially the gridless docking…”
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Application of Molecular Modeling to Urokinase Inhibitors Development
Published in BioMed research international (01-01-2014)“…Urokinase-type plasminogen activator (uPA) plays an important role in the regulation of diverse physiologic and pathologic processes. Experimental research has…”
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Molecular Modeling as a New Approach to the Development of Urokinase Inhibitors
Published in Bulletin of experimental biology and medicine (01-03-2015)“…Proteolytic activity of urokinase plays an important role in negative remodeling of blood vessels, restenosis, tumor angiogenesis, and metastasizing, which…”
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Supercomputer investigation of the protein-ligand system low-energy minima
Published in Biomeditsinskaia khimiia (01-11-2015)“…The accuracy of the protein-ligand binding energy calculations and ligand positioning is strongly influenced by the choice of the docking target function. This…”
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Electroforming and electron emission from a thin film MIM structure
Published in 9th International Vacuum Microelectronics Conference (1996)“…Cold emitters based on thin film metal-insulator-metal (MIM) structures are of some interest to vacuum microelectronics purposes because of their low response…”
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