{"title":"Conformational Rearrangements of Adsorbed Polyampholytes under Periodic Changes in Polarity of a Charged Prolate Gold Nanospheroid","authors":"N. Yu. Kruchinin, M. G. Kucherenko, P. P. Neyasov","doi":"10.1134/s0018143923060073","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>Conformational rearrangements of polyampholytic polypeptides adsorbed on the surface of a charged prolate gold nanospheroid with a periodic change in time of its polarity along the rotation axis have been studied using molecular dynamics simulation. The radial distributions of the density of polypeptide atoms in the equatorial region of the nanospheroid have been calculated, as well as the distributions of the linear density of polypeptide atoms along the major axis of the nanospheroid. At a low simulation temperature, a girdle polyampholytic fringe was formed in the central region of the nanospheroid and its ordering by layers, depending on the type of units, occurred with an increase in the charge of the nanospheroid with a simultaneous increase in the width of the macromolecular fringe along the rotation axis. The thickness of such a fringe along the cross section depends on the distance between the oppositely charged units in the polyampholyte. At high temperatures and high absolute values of the total charge of the spheroidal nanoparticle, there were periodic displacements of the polyampholytic fringe toward the poles of the nanospheroid, being in antiphase for oppositely charged metallic nanospheroids. A mathematical model is presented for describing the conformational structure of a polyampholyte macromolecule on a prolate nanospheroid in an alternating electric field with the approximation of a prolate spheroid by a spherical cylinder.</p>","PeriodicalId":12893,"journal":{"name":"High Energy Chemistry","volume":"166 2","pages":""},"PeriodicalIF":0.9000,"publicationDate":"2023-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"High Energy Chemistry","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1134/s0018143923060073","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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Abstract
Conformational rearrangements of polyampholytic polypeptides adsorbed on the surface of a charged prolate gold nanospheroid with a periodic change in time of its polarity along the rotation axis have been studied using molecular dynamics simulation. The radial distributions of the density of polypeptide atoms in the equatorial region of the nanospheroid have been calculated, as well as the distributions of the linear density of polypeptide atoms along the major axis of the nanospheroid. At a low simulation temperature, a girdle polyampholytic fringe was formed in the central region of the nanospheroid and its ordering by layers, depending on the type of units, occurred with an increase in the charge of the nanospheroid with a simultaneous increase in the width of the macromolecular fringe along the rotation axis. The thickness of such a fringe along the cross section depends on the distance between the oppositely charged units in the polyampholyte. At high temperatures and high absolute values of the total charge of the spheroidal nanoparticle, there were periodic displacements of the polyampholytic fringe toward the poles of the nanospheroid, being in antiphase for oppositely charged metallic nanospheroids. A mathematical model is presented for describing the conformational structure of a polyampholyte macromolecule on a prolate nanospheroid in an alternating electric field with the approximation of a prolate spheroid by a spherical cylinder.
期刊介绍：
High Energy Chemistry publishes original articles, reviews, and short communications on molecular and supramolecular photochemistry, photobiology, radiation chemistry, plasma chemistry, chemistry of nanosized systems, chemistry of new atoms, processes and materials for optical information systems and other areas of high energy chemistry. It publishes theoretical and experimental studies in all areas of high energy chemistry, such as the interaction of high-energy particles with matter, the nature and reactivity of short-lived species induced by the action of particle and electromagnetic radiation or hot atoms on substances in their gaseous and condensed states, and chemical processes initiated in organic and inorganic systems by high-energy radiation.
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