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.

中文翻译：

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交变电场中带电金属纳米粒子表面均匀带电多肽的分子动力学模拟

摘要

分子动力学模拟已被用于研究吸附在带相反电荷的金纳米粒子表面的均匀带电多肽中由外场诱导的构象重排，其极化方向随微波电场对应的频率而变化。已经计算了吸附在纳米颗粒表面上的聚电解质的原子密度的平均角度和径向分布。模拟显示在其赤道区域形成了围绕金纳米颗粒的聚电解质单元的环形边缘。纳米颗粒表面吸附的聚电解质大分子的边缘密度取决于纳米颗粒的总电荷和大分子中带电单元的分数。