Rearrangements in the conformational structure of polyampholytic polypeptides on the surface of a uniformly charged and polarized nanowire: Molecular dynamics simulation

Modeling of Conformational Changes of Polyelectrolytes on the Surface of a Transversely Polarized Metal Nanowire in an External Electric Field

“…We can also note further prospects for such studies of conformational changes in adsorbed polyelectrolytes on the surfaces of gold nanoparticles. Of great interest, in addition to spherical [15][16][17] and cylindrical [18][19][20] nanoobjects, is the study of conformational rearrangements on the surface of spheroidal gold nanoparticles with different anisotropy in order to obtain nanosystems with tunable plasmon characteristics. On the surface of a prolate [21][22][23] or oblate spheroidal nanoparticle, both charged and polarized along the rotation axis, the distribution of electric charges differs significantly from the cases of charge distribution on the surface of polarized spherical or cylindrical nanoobjects.…”

“…Previously, the authors studied electrically induced conformational changes in macromolecular chains on the surface of gold nanoobjects of spherical [15][16][17] and cylindrical [18][19][20] shapes, as well as on the surface of gold prolate nanospheroids [21][22][23] and the flat surface of a gold crystal. It was shown that under the influence of both a static external electric field and microwave electromagnetic radiation, the conformational structure of polyelectrolyte chains adsorbed on the surface of metal nanoobjects changes significantly, and at the same time depends on the shape of the nanoobject.…”

“…It was shown that under the influence of both a static external electric field and microwave electromagnetic radiation, the conformational structure of polyelectrolyte chains adsorbed on the surface of metal nanoobjects changes significantly, and at the same time depends on the shape of the nanoobject. At the same time, it is of interest to study conformational changes in polyelectrolytes with a uniform distribution of charges of the same sign along the entire macrochain on the surface of a metal cylindrical nanowire or nanorod polarized in the transverse direction in a static electric field, which was not disclosed in previously published works [18][19][20].…”

Conformational Structure of an Adsorbed Polyelectrolyte on a Nanoparticle With Low Conductivity in an Alternating Electric Field

“…In this case, at the positively charged pole of the nanoparticle, the atoms acquired partial charges induced by the electric field equal approximately to +0.1e, +0.2e, and +0.4e. In the case of static polarization of a germanium nanoparticle, MD simulation was performed at a constant temperature (Berendsen thermostat) at 900 K followed by a decrease to 300 K. This made it possible to reach deeper minima of the conformational energy of the macrochain, including in a shorter section of the trajectory [14,[17][18][19][20]. At the same time, to control the obtaining of equilibrium conformations, the change in the mean square distance between polypeptide atoms in different conformations (RMSD) was monitored.…”

“…Previously, in [14][15][16][17][18][19][20][21], conformational changes in polyampholytic polypeptides adsorbed on the surface of gold nanoparticles of various shapes (spherical, cylindrical, and spheroidal) were studied under the influence of both a static and an alternating microwave electric field. It was shown that the shape of a metal nanoobject significantly affects the conformations of adsorbed polyampholytes.…”