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RAS Chemistry & Material ScienceВысокомолекулярные соединения. Серия А Polymer Science, Series A

  • ISSN (Print) 2308-1120
  • ISSN (Online) 2412-9844

Исследование комплексов фуллеренов с60/с70 и пептидного дендримера с гистидиновыми спейсерами методом молекулярно-динамического моделирования

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PII
10.31857/S2308112025010013-1
DOI
10.31857/S2308112025010013
Publication type
Article
Status
Published
Authors
V. V. Bezrodnyi
  • Affiliation:
    Saint Petersburg State University
    Branch of the Petersburg Nuclear Physics Institute named after B.P. Konstantinov of the National Research Center 'Kurchatov Institute' - Institute of High Molecular Compounds
S. E. Mikhtaniuk
  • Affiliation: Saint Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University)
O. V. Shavykin
  • Affiliation:
    Saint Petersburg State University
    Saint Petersburg National Research University of Information Technologies, Mechanics and Optics (ITMO University)
I. M. Neelov
  • Affiliation:
    Saint Petersburg State University
    Tver State University
N. N. Sheveleva
  • Affiliation: Saint Petersburg State University
D. A. Markelov
  • Affiliation: Saint Petersburg State University
Volume/ Edition
Volume 67 / Issue number 1
Pages
3-18
Abstract
Методами молекулярной динамики впервыеstudied formation and structure of a complex consisting of fullerene (C60 or C70) and lysine dendrimer of the second generation with histidine spacers between the branching points in aqueous solution at normal pH. Partial de-encapsulation of the fullerene after pH reduction was also investigated. It was found that stable complexes are formed with both types of fullerenes at normal pH. In this case, fullerene C70 is located in the center of the dendrimer, displacing the atoms of the latter to the periphery, while C60 also penetrates into the dendrimer but to a lesser depth. It was established that a subsequent decrease in pH (and the associated change in the charge of all histidines from 0 to +1) causes the formed complexes to swell, which leads to a weakening of the interaction between the fullerene and the dendrimer and partial de-encapsulation of both types of fullerenes.
Keywords
Date of publication
04.02.2026
Year of publication
2026
Number of purchasers
0
Views
18

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