An Analysis of the Capturing and Passing Ability of a DNA Origami Nanocarrier with the Aid of Molecular Dynamics Simulation.

The present article aims to investigate the ability of a DNA origami nanocarrier to successfully capture a cargo using molecular dynamics (MD) simulation. In addition, the passage of the cargo through the nanocarrier was analyzed by steered molecular dynamics (SMD) simulation. The proposed DNA origami nanocarrier is a nanotube that consists of six double helices in which a positively charged nanocargo was placed. Since the stability of the nanocarrier has been considered one of the obstacles to nanocargo transportation, different cross-sectional areas of the nanocarrier were considered as measures to analyze its structural stability. The results eventually showed that the proposed nanocarrier is able to retain the cargo while maintaining its structural stability. The analysis also revealed that the presence of the cargo increases the structural stability in parts of the nanocarrier. SMD simulation demonstrated that a feasible amount of force is required to separate the cargo and pass it through the nanocarrier, which can provide useful information in the field of smart drug delivery.