Interaction Between Silicon–Carbide Nanotube and Cholesterol Domain. A Molecular Dynamics Simulation Study.

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The influence of the single walled silicon–carbide nanotube on the cholesterol domain localized on a surface of the endothelial protein 1LQV has been investigated using NPT and NVT molecular dynamics computer simulation method. Our study reveals that the silicon–carbide nanotube can pull cholesterol molecules out of the domain; i.e., it is able to reduce effectively the domain placed on the protein surface. The capability of silicon–carbide nanotube to remove cholesterol molecules from protein surface has been observed during an extraction process simulated by means of steered molecular dynamics. Single walled silicon–carbide nanotube was compared with homogeneous carbon nanotube in terms of their efficiency in cholesterol extraction in the same conditions.