Modeling of electrical induced conformational changes of macromolecules on the surface of metallic nanospheroids

Kruchinin, N. Yu.; Кучеренко, М. Г.

doi:10.1016/j.matpr.2022.07.139

Cited by 1 publication

(3 citation statements)

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“…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.…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…MD simulation with a . periodic change in the polarity of a germanium nanoparticle was performed at constant temperatures of 300 and 900 K [15][16]20].…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…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.…”

Section: Introductionmentioning

confidence: 99%

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

M.G. Kucherenko

2023

Eurasian phys. tech. j.

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An analytical form of the model of the quasi-equilibrium conformational structure of the units of the Gaussian chain of a polyelectrolyte adsorbed on a nanospheroid witha relatively low electrical conductivity (undoped semiconductor) polarized in an external harmonically varying quasi-static electric field with a frequency significantly lower than the plasma frequency of the nanoparticle material is proposed. Variants ofthe model are discussed that go beyond the scope of the quasi-static approximation, i.e., take into account the effects of delay, the manifestation of which will be noticeable in the case of sufficiently extended nanostructures. Electrically induced conformational changes of generally neutral polyampholytic polypeptides on the surface of a spherical germanium nanoparticle in a static or alternating external electric field have been studied by molecular dynamics. In a static electric field, in the case of asmall distance between the charged units in the polyampholyte, a large number of macrochain loops were formed, elongated in the direction of the polarization axis of the nanoparticle. If the distance between the oppositely charged amino acid residues of the polypeptide exceeded the diameter of the nanoparticle, the charged units were mainly localized in the oppositely charged subpolar regions of the polarized germanium nanoparticle. In an alternating electric field, a girdle polyampholyte edge was formed in the equatorial region of the nanoparticle, the macrochain links of which were desorbed from the surface with an increase in the amplitude of the polarizing alternating electric field.

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Section: Molecular Dynamics Simulationmentioning

confidence: 99%

“…MD simulation with a . periodic change in the polarity of a germanium nanoparticle was performed at constant temperatures of 300 and 900 K [15][16]20].…”

Section: Molecular Dynamics Simulationmentioning

confidence: 99%