Контролируемый выход однородных полипептидов из углеродной нанотрубки при изменении водородного показателя: молекулярнодинамическое моделирование
https://doi.org/10.17586/2220-8054-2025-16-5-650-659
Аннотация
С использованием молекулярно-динамического моделирования при различных уровнях pH исследованы изменения конформаций однородных полипептидов, которые располагались по одиночке или попарно внутри углеродной нанотрубки. Рассчитаны радиальные распределения плотности атомов полипептида, распределения атомов макроцепи вдоль оси нанотрубки, а также зависимости различных компонентов потенциальной энергии наносистемы. В изоэлектрической точке полипептиды находились в центральной части углеродной нанотрубки, распластываясь по ее стенкам. По мере отклонения уровня pH от изоэлектрической точки одиночно расположенный внутри углеродной нанотрубки полипептид сначала разворачивался и вытягивался вдоль ее оси, а когда почти все звенья макромолекулы приобретали электрический заряд – происходил ее выход из нанотрубки. Попарно расположенные внутри углеродной нанотрубки полипептиды при изменении водородного показателя отталкивались друг от друга и смещались на противоположные концы нанотрубки, высвобождаясь из нее.
Об авторе
Н. Ю. Кручинин
Оренбургский государственный университет, Центр лазерной и информационной биофизики
Россия
Россия
Оренбург
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Рецензия
Для цитирования:
Кручинин Н.Ю. Контролируемый выход однородных полипептидов из углеродной нанотрубки при изменении водородного показателя: молекулярнодинамическое моделирование. Наносистемы: физика, химия, математика. 2025;16(5):650-659. https://doi.org/10.17586/2220-8054-2025-16-5-650-659
For citation:
Kruchinin N.Yu. Controlled release of homogeneous polypeptides from carbon nanotubes with varying PH: molecular dynamics simulation. Nanosystems: Physics, Chemistry, Mathematics. 2025;16(5):650-659. https://doi.org/10.17586/2220-8054-2025-16-5-650-659
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