Моделирование конформационных изменений полиэлектролитов на поверхности поперечно поляризованного во внешнем электрическом поле металлического нанопровода
DOI:
https://doi.org/10.31489/2022No2/19-29Ключевые слова:
металлический нанопровод, полиэлектролит, конформационные изменения, молекулярная динамикаАннотация
Золотые нанопровода с адсорбированными на их поверхности полиэлектролитами широко используются в различных биомедицинских исследованиях. В данной работе впервые рассмотрены конформационные изменения полиэлектролитов на поверхности золотого нанопровода, поперечно поляризованного во внешнем электрическом поле. Исследованы свойства специально созданной аналитической модели конформационных перестроек гауссовой макромолекулярной цепи, адсорбированной на поверхности цилиндрического металического нанопровода во внешнем электрическом поле, поперечном к оси нанопровода. С использованием метода молекулярной динамики исследованы конформационные изменения однородно заряженных полипептидов на поверхности поперечно поляризованного золотого нанопровода. На основе аналитической модели и результатов молекулярно-динамического моделирования построены пространственные распределения плотности звеньев полиэлектролита на поверхности нанопровода. При увеличении напряженности внешнего электрического поля наблюдалось асимметричное вытягивание полиэлектролитной опушки в направлении дипольного момента поперечно поляризованного нанопровода.
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