Insertion Mechanism and Stability of Boron Nitride Nanotubes in Lipid Bilayers

Abstract

We provide insight into the interaction of boron nitride nanotubes (BNNTs) with cell membranes to better understand their improved biocompatibility compared to carbon nanotubes (CNTs). Contrary to CNTs, no computational studies exist investigating the insertion mechanism and stability of BNNTs in membranes. Our molecular dynamics simulations demonstrate that BNNTs are spontaneously attracted to lipid bilayers and are stable once inserted. They insert via a lipid-mediated, passive insertion mechanism. BNNTs demonstrate similar characteristics to more biocompatible functionalized CNTs.

Photoisomerization induced scission of rod-like micelles unravelled with multiscale modeling

“…The aggregation number, about 70 CTAB molecules per micelle, and geometric properties of these resulting CTAB spherical micelles are in good agreement with experimental data of 60 to 80 CTAB molecules per micelle 56. Several studies have connected the rod-like micelle dissociation to the simulation box size, and the rod-like to spherical micelle transition proves that the dimensions of the box are large enough for the simulations 35,36,38.…”

“…7 Secondly, we studied CTAB micelle morphologies in the absence and presence of the OMCA anions using MD simulations. Though MD simulations of micelles self-assembly are numerous, [34][35][36][37][38][72][73][74][75] simulations of morphological transformations caused by subtle modifications are scarce. In our simulations without OMCA, rod-like micelles were found to split into several spherical micelles with aggregation number and geometric properties of these CTAB spherical micelles in good agreement with experimental data.…”

“…33 Atomistic simulations have already contributed to the understanding of the structural and dynamic properties of rod-like surfactant micelles. [34][35][36][37][38] Larson et al studied the combination of cetyltrimethylammonium chloride (CTAC) and salicylate acid in aqueous solution. 38 Without salicylate, the CTAC rod-like micelles break up into several smaller spherical micelles.…”

Interaction of Boron Nitride Nanosheets with Model Cell Membranes

“…[8,10] Recently,t he interaction of boron nitride nanotubes with lipid bilayersw as examined using molecular dynamics (MD) simulations. [11] Boron nitride nanotubes were spontaneously attracted to the bilayer and stable once inserted. The authors proposed al ipid-mediated, passive insertion mechanism.…”

“…The authors proposed al ipid-mediated, passive insertion mechanism. [11] Many other two-dimensional materials are also being explored for biomedical applications,s uch as ferromagnetic Cr-trihalide monolayersf or magnetic labellinga nd hyperthermia treatment of tumors. [12] In contrast to boronn itride nanosheets, numerous studies have been carried out on the toxicity ande ffect of graphenebased nanosheets on biological materials.…”