Study of the Behavior of Lysozyme Oligomers in Solutions by the Molecular Dynamics Method
The dynamics of octamers of two types, which form (via translation) a tetragonal lysozyme crystal lattice, has been simulated on a 100-ns path with and without a precipitant. It is shown that one of the octamers under study is stable in the presence of a precipitant, whereas the other octamer dissociates into components both in the presence and in the absence of a precipitant. The results obtained not only confirmed the results of previous measurements of lysozyme solutions with NaCl precipitant by small-angle X-ray neutron scattering but also made it possible to establish the type of the octamer forming in the crystallization solution.
This study was performed using equipment of the Shared Research Center “Complex for Modeling and Data Processing of Mega-Class Research Facilities” of the National Research Centre “Kurchatov Institute” (grant of the Ministry of Education and Science of the Russian Federation, identifier no. RFMEFI62117X0016), http://ckp.nrcki.ru/.
The study was supported in part by the Federal Agency for Scientific Organizations (contract no. 007-ГЗ/Ч3363/26) and the Russian Foundation for Basic Research (project nos. 16-29-14053 ofi_m and 18-32-00381 mol_a).
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