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22 April 2016 Theoretical prediction of mutual influence between phospholipid and nanotube during their interaction
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Using hybrid quantum mechanics/molecular mechanics (QM/MM) model we carried out investigation of interaction between phospholipid and carbon nanotube during indentation of high density lipoprotein (HDL). The object of investigation is armchair carbon nanotube with various diameters range from 0.5 to 1 nm. In a coarse of molecular dynamics study it is found that phospholipid partially penetrate into the cavity of nanotube with the chirality (7,7) and diameter of 0.9 nm. However, the entire molecule does not fit into nanospace of tube (7,7), so part of the head and the second phospholipid tail remain outside the carbon nanostructures. Using semi-empirical PM6 method it is established that during the indentation process the charged structured molecule fragments forming the high-density lipoprotein create local electric field near carbon nanotube (CNT) and continuously change electronic structure of CNT. However, the tube is not destroyed because the fields do not exceed the critical values of strength. The redistribution of the electron density on atom is observed in each time point.
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O. E. Glukhova and M. M. Slepchenkov "Theoretical prediction of mutual influence between phospholipid and nanotube during their interaction", Proc. SPIE 9723, Reporters, Markers, Dyes, Nanoparticles, and Molecular Probes for Biomedical Applications VIII, 97230X (22 April 2016);

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