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. © 2014 Elsevier B.V. All rights reserved.

Spontaneous insertion of carbon nanotube bundles inside biomembranes: A hybrid particle-field coarse-grained molecular dynamics study / Sarukhanyan, E.; De Nicola, A.; Roccatano, D.; Kawakatsu, T.; Milano, G.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 595-596:(2014), pp. 156-166. [10.1016/j.cplett.2014.01.057]

Spontaneous insertion of carbon nanotube bundles inside biomembranes: A hybrid particle-field coarse-grained molecular dynamics study

Milano G.
2014

Abstract

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. © 2014 Elsevier B.V. All rights reserved.
2014
Spontaneous insertion of carbon nanotube bundles inside biomembranes: A hybrid particle-field coarse-grained molecular dynamics study / Sarukhanyan, E.; De Nicola, A.; Roccatano, D.; Kawakatsu, T.; Milano, G.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 595-596:(2014), pp. 156-166. [10.1016/j.cplett.2014.01.057]
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11588/919380
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 26
  • ???jsp.display-item.citation.isi??? ND
social impact