MOLECULAR DYNAMICS SIMULATION OF CONFORMATIONAL STRUCTURES POLYAMPHOLYTES ON THE SURFACE OF GOLD NANOPARTICLE

Using molecular dynamics we studied the nature of the location polyampholytes on the surface of spherical gold nanoparticles, including adsorbed on the macrochain molecules of eosin. As a result of the molecular dynamics simulation, equilibrium conformational structures of polyampholyte polypeptides adsorbed on the surface of a spherical gold nanoparticle were obtained. A description is given of the radial distribution of the density of the links of a macromolecule adsorbed on the surface of a spherical nanoparticle on the basis of a special mathematical model of the conformational structure of a polymer created using the statistical theory of macromolecules. The dependences of the average radial concentration of atoms of polyampholyte polypeptides with differentiation by the types of links, as well as the eosin molecules adsorbed on the macrochain on a gold nanoparticle, are constructed. Approximating curves calculated on the basis of the statistical theory of macromolecules are given. The obtained results can be used to create nanosystems with a specified character of the arrangement of dye molecules, which can be used to create a luminescence-optical sensor of the concentration of molecular (including singlet) oxygen.

Keywords:
molecular dynamics, polyampholytes, gold nanoparticle, organic dyes, polypeptides. 
УДК 539.199; 51-72

MOLECULAR DYNAMICS SIMULATION OF CONFORMATIONAL STRUCTURESPOLYAMPHOLYTES ON THE SURFACE OF GOLD NANOPARTICLE