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Molecular-dynamics studies of competitive replacement in peptide-nanotube assembly for control of drug release

机译:肽-纳米管组装中竞争性置换对药物释放控制的分子动力学研究

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We report molecular-dynamics simulation of carbon-nanotube-based drug delivery and release systems. We show that a peptide encapsulated inside or attached to the outer surface of a carbon nanotube can be released by another nanotube through a competitive replacement process. Energy analysis reveals that the van der Waals interaction plays the key role in this process, and the potential well between two nanotubes drives the competitive replacement. We further show that competitive replacement is a basic principle which may be generally explored for drug release. For example, one type of peptide can be used to replace/release another type of peptide, depending on the difference in their affinity for the nanotube. The effects of the peptide sequence and the nanotube size on the drug release process are also studied in this paper.
机译:我们报告基于碳纳米管的药物传递和释放系统的分子动力学模拟。我们表明封装在碳纳米管内部或附着到碳纳米管外表面的肽可以通过竞争性替代过程由另一种纳米管释放。能量分析表明,范德华相互作用在该过程中起关键作用,并且两个纳米管之间的势阱驱动竞争性替代。我们进一步表明,竞争性替代是一项基本原则,对于药物释放可能会进行一般性探讨。例如,一种类型的肽可以用来替代/释放另一种类型的肽,这取决于它们对纳米管的亲和力的差异。本文还研究了肽序列和纳米管尺寸对药物释放过程的影响。

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