Paper Citing NAMD - Abstract
Raczynski, Przemyslaw; Gorny, Krzysztof; Samios, Jannis; Gburski, Zygmunt
Interaction Between Silicon-Carbide Nanotube and Cholesterol Domain. A Molecular Dynamics Simulation Study.
JOURNAL OF PHYSICAL CHEMISTRY C, 118:30115-30119, DEC 25 2014
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.
