Yu. V. Kordonskaya, I. F. Garipov, V. I. Timofeev, M. A. Marchenkova, Yu. A. Dyakova, Yu. V. Pisarevsky, M. V. Kovalchuk
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引用次数: 0
Abstract
The effect of the simulation box size on the stability of lysozyme dimers and hexamers formed in its solution before crystallization is studied by molecular dynamics. The behavior of these oligomers in boxes of different sizes is simulated, and their stability is assessed. It is shown that increasing the simulation box does not lead to refinement of the simulation results. The dimer stability weakly depends on the box sizes, while hexamers dissociated in all boxes considered, which is consistent with small-angle scattering data. The minimum distance between the protein and the box edge, at which the results of modeling oligomer behavior in crystallization solutions are reliable, is determined (1 nm).
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Nanobiotechnology Reports publishes interdisciplinary research articles on fundamental aspects of the structure and properties of nanoscale objects and nanomaterials, polymeric and bioorganic molecules, and supramolecular and biohybrid complexes, as well as articles that discuss technologies for their preparation and processing, and practical implementation of products, devices, and nature-like systems based on them. The journal publishes original articles and reviews that meet the highest scientific quality standards in the following areas of science and technology studies: self-organizing structures and nanoassemblies; nanostructures, including nanotubes; functional and structural nanomaterials; polymeric, bioorganic, and hybrid nanomaterials; devices and products based on nanomaterials and nanotechnology; nanobiology and genetics, and omics technologies; nanobiomedicine and nanopharmaceutics; nanoelectronics and neuromorphic computing systems; neurocognitive systems and technologies; nanophotonics; natural science methods in a study of cultural heritage items; metrology, standardization, and monitoring in nanotechnology.
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