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Molecular Dynamics Simulation of Uniformly Charged Polypeptides on the Surface of a Charged Metal Nanoparticle in an Alternating Electric Field

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Abstract

Molecular dynamics simulation has been employed to study conformational rearrangements induced by an external field in uniformly charged polypeptides adsorbed on the surface of an oppositely charged gold nanoparticle, whose polarization direction varies with a frequency corresponding to the microwave electric field. The averaged angular and radial distributions of atom densities have been calculated for the polyelectrolytes adsorbed on the nanoparticle surface. The simulation has shown the formation of a ring-shaped fringe of polyelectrolyte units encircling the gold nanoparticle in its equatorial region. The density of the fringe of an adsorbed polyelectrolyte macromolecule on the nanoparticle surface depends on both the total charge of the nanoparticle and the fraction of charged units in the macromolecule.

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Funding

The study was supported by the Ministry of Science and Higher Education of the Russian Federation within the framework of scientific project no. FSGU-2020-0003.

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Authors and Affiliations

  1. Center for Laser and Information Biophysics, Orenburg State University, 460018, Orenburg, Russia

    N. Yu. Kruchinin

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  1. N. Yu. Kruchinin
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Correspondence to N. Yu. Kruchinin.

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Kruchinin, N.Y. Molecular Dynamics Simulation of Uniformly Charged Polypeptides on the Surface of a Charged Metal Nanoparticle in an Alternating Electric Field. Colloid J 83, 326–334 (2021). https://doi.org/10.1134/S1061933X2102006X

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  • DOI: https://doi.org/10.1134/S1061933X2102006X

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