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

• Published in: Materials today : proceedings 2022, Vol.71, p.18-30
• Main Authors: Kruchinin, N.Yu, Kucherenko, M.G.
• Format: Article
• Language: English
• Subjects: Adsorption; Conformational changes; Molecular dynamics; Polypeptide; Prolate metal nanospheroid
• ISSN: 2214-7853; 2214-7853
• DOI: 10.1016/j.matpr.2022.07.139

Based on the generalized model of a Gaussian chain in a superposition electric field, which takes into account the complex distribution of the surface charge density of a polarized adsorbent, a mathematical model of the bulk structure of a polymer fringe on the surface of a prolate spheroidal nanoparticle in an external alternating electric field was developed. Using molecular dynamics, electrically induced conformational changes in generally neutral polyampholytes, as well as polyelectrolytes with a uniform distribution of units of the same sign along the macrochain, adsorbed on the surface of a prolate gold nanospheroid charged or polarized along the major axis, including those with a periodic change in time of its polarity, were investigated. On the surface of a charged prolate nanospheroid, the macromolecular fringe swelled with an increase in the value of the total charge of the nanospheroid. On the surface of a polarized prolate nanospheroid, units of uniformly charged polyelectrolytes shifted to the oppositely charged polar region, as well as the formation of a dumbbell-shaped macromolecular region during the adsorption of generally neutral polyampholytes. On the surface of a prolate nanospheroid, with a periodic change in time of its polarity along the major axis, the formation of a girdle macromolecular fringe in its equatorial region was observed, the width of which depended on the amplitude of the external polarizing alternating electric field.