ПОВЕДЕНИЕ УГЛЕРОДНЫХ НАНОТРУБОК В ВОДНОЙ СРЕДЕ
Из-за цитотоксичности углеродных нанотрубок (УНТ) в настоящее время возрастает потребность в
функционализированных УНТ (фУНТ). Хотя для изучения цитотоксических эффектов фУНТ проведен ряд
исследований, их поведение в водной среде изучено недостаточно. В этом исследовании с помощью компьютерного
моделирования исследованы механизмы взаимодействия чистых (нефункционализированных) и фУНТ с молекулами
воды на атомном уровне. Результаты моделирования показали, что увеличение количества функциональных групп
фУНТ приводит к увеличению энергии ее взаимодействия с водной средой за счет водородных связей. Это, в свою
очередь, приводит к снижению цитотоксичности фУНТ. В целом результаты исследования способствуют пониманию на
молекулярном уровне транспорта и доставки биологических препаратов с использованием УНТ в области биомедицины.
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