Intermolecular interactions of layers octa-phenyl-2,3-naphthalocyaninato zinc

The orientation of octa-phenyl-2,3-naphthalocyaninato zinc molecules is modeled by the atom-atom potential method. The dependence of the interaction energy of octa-phenyl-2,3-naphthalocyaninato zinc molecules on the angles characterizing their orientation relative to each other is established. It is shown that the obtained values of the interaction energy allow us to qualitatively explain the formation of molecules in a columnar structure.

Spatial structure of the met callatostatin neuropeptide

In work by the method of molecular mechanics in approximation of atom-atom potential functions is studied the spatial structure and conformational properties of the molecules from allatostatin family, got the name of Met-callatostatin. The researches were based on minimizing of the energy of intramolecular interactions (non-bonded, electrostatic, torsion) in the vicinity of the internal rotation angles corresponding to all combinations of stable conformations of monopeptide residues forming a molecule. There determined ten energetically stable conformations of molecules, implemented under the conditions of implicitly given aqueous environment, the relative conformational energy of which varies in the range of 0-10 kcal / mol. It was shown that the system of hydrogen bonds, despite a small contribution to the total energy of the molecule is essential for the preservation of a stable structure and restriction of Met-callatostatin. Key words: neuropeptides, structure, conformational analysis, peptides, by molecular mechanics

Molecular dynamics simulation of the solidification of AlCoCuFeNi high–entropy alloy nanowire

Molecular dynamics simulation of the solidification behavior of AlCoCuFeNi nanowire was carried out basing on the embedded atom potential with different cooling rates (1∙1011 , 1∙1012, and 1∙1013 K/s). To simulate an infinite nanowire, a periodical boundary condition along the nanowire axis direction was applied. The crystallization of the nanowire was characterized by studying the temperature dependence of the potential energy. The adaptive common neighbor analysis (CNA) was performed and the radial distribution function (RDF) was calculated to determine the structure and lattice parameters of phases of the AlCoCuFeNi nanowire. It has been shown that the final structure of investigated nanoparticle changes from amorphous to crystalline with decreasing of the rate of cooling.