November 2015, № 13 (188)

Kruchinin N.Yu., Kucherenko M.G. MOLECULAR DYNAMICS OF ADSORPTION HOMOGENEOUS POLYPEPTIDES ON THE SURFACE OF GOLD NANOPARTICLEConjugates of gold nanoparticles with macromolecules and molecules-marks are used to create biosensors and functional nanosystems in nanoelectronics. Conformational dynamics and the nature of the location of the macromolecules on the surface of the gold nanoparticles affects the kinetics of energy transfer between molecules-marks, the kinetics of two-stage photoreactions involving electronically excited molecules and oxygen molecules. In such a system of cluster type is formed by complex kinetic mode of energy transfer as a result of local plasmon-initiated change speed inductive-resonance transfer for donor-acceptor pairs that forming with nanoglobule different geometric configuration. Using the statistical theory of macromolecules presents a description of the dependence of distribution density of links of the macromolecules on the surface of spherical nanoparticle. The peculiarities of conformational rearrangements and equilibrium structure of homogeneous polypeptides adsorbed on the surface of spherical gold nanoparticles with radius of 4 nm were investigated using molecular dynamics (MD). Homogeneous polypeptides consisting of 100 and 500 proteinogenic amino acid residues were considered. As a result of molecular-dynamic modeling were obtained equilibrium conformational structures uncharged homogeneous polypeptides adsorbed to the surface of the spherical gold nanoparticle. Radial distribution of the average atomic concentration of polypeptides on the surface of gold nanoparticles are calculated on a 5-produced model calculations, estimated a mean square deviation. Approximation of the radial distribution of the average atomic concentration of the polypeptides was produced by the formulas obtained by the methods of the statistical theory for the distribution of the density of links of macrochain on the surface of spherical nanoparticle. Numerical values of the parameters of the approximation curves of the average radial distribution of atoms of polypeptides on the surface of spherical gold nanoparticles are presented in the table. The results can be used to correctly describe the features of the kinetics of molecular reactions in near-surface areas of gold nanoparticles coated with a macromolecular chain.Key words: molecular dynamics, macromolecule, polypeptides, gold nanoparticle, adsorption.

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About this article

Authors: Kruchinin N.Yu., Kucherenko M.G.

Year: 2015

Editor-in-chief

Sergey Aleksandrovich
MIROSHNIKOV

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