TY - JOUR
T1 - Spontaneous insertion of carbon nanotube bundles inside biomembranes
T2 - A hybrid particle-field coarse-grained molecular dynamics study
AU - Sarukhanyan, Edita
AU - De Nicola, Antonio
AU - Roccatano, Danilo
AU - Kawakatsu, Toshihiro
AU - Milano, Giuseppe
N1 - Funding Information:
G.M. thanks MIUR (FIRB ‘RETE ITALNANONET’) for financial support and the HPC team of Enea ( http://www.enea.it ) for using the ENEA-GRID and the HPC facilities CRESCO ( http://www.cresco.enea.it ) in Portici.
PY - 2014/3/18
Y1 - 2014/3/18
N2 - The processes of CNTs bundle formation and insertion/rearrangement inside lipid bilayers, as models of cellular membranes, is described and analyzed in details using simulations on the microsecond scale. Molecular Dynamics simulations employing hybrid particle-field models (MD-SCF) show that during the insertion process lipid molecules coat bundles surfaces. The distortions of bilayers are more pronounced for systems undergoing to insertion of bundles made of longer CNTs. In particular, when the insertion occurs in perpendicular orientation, adsorption of lipids on CNTs surfaces promotes a transient poration. This result suggests mechanism of membrane disruption operated by bundles causing the formation of solvent-rich pockets.
AB - The processes of CNTs bundle formation and insertion/rearrangement inside lipid bilayers, as models of cellular membranes, is described and analyzed in details using simulations on the microsecond scale. Molecular Dynamics simulations employing hybrid particle-field models (MD-SCF) show that during the insertion process lipid molecules coat bundles surfaces. The distortions of bilayers are more pronounced for systems undergoing to insertion of bundles made of longer CNTs. In particular, when the insertion occurs in perpendicular orientation, adsorption of lipids on CNTs surfaces promotes a transient poration. This result suggests mechanism of membrane disruption operated by bundles causing the formation of solvent-rich pockets.
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U2 - 10.1016/j.cplett.2014.01.057
DO - 10.1016/j.cplett.2014.01.057
M3 - Article
AN - SCOPUS:84894639914
VL - 595-596
SP - 156
EP - 166
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
ER -