Show/Hide Menu
Hide/Show Apps
Logout
Türkçe
Türkçe
Search
Search
Login
Login
OpenMETU
OpenMETU
About
About
Open Science Policy
Open Science Policy
Communities & Collections
Communities & Collections
Help
Help
Frequently Asked Questions
Frequently Asked Questions
Guides
Guides
Thesis submission
Thesis submission
MS without thesis term project submission
MS without thesis term project submission
Publication submission with DOI
Publication submission with DOI
Publication submission
Publication submission
Supporting Information
Supporting Information
General Information
General Information
Copyright, Embargo and License
Copyright, Embargo and License
Contact us
Contact us
Coarse-grained modeling of polystyrene-modified CNTs and their interactions with lipid bilayers
Date
2023-05-01
Author
Gul, Gulsah
Faller, Roland
İleri Ercan, Nazar
Metadata
Show full item record
This work is licensed under a
Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License
.
Item Usage Stats
63
views
0
downloads
Cite This
In the present work, we describe Martini3 coarse-grained models of polystyrene and carboxyl-terminated polysty-rene functionalized carbon nanotubes (CNTs) and investigate their interactions with lipid bilayers with and without cholesterol (CHOL) using molecular dynamics simulations. By changing the polystyrene chain length and grafting density at the end ring of the CNTs at two different nanotube concentrations, we observe the translocation of nanoparticles as well as changes in the lipid bilayer properties. Our results show that all developed models passively diffuse into the membranes without causing any damage to the membrane integrity, although high concentrations of CNTs induce structural and elastic changes in lipid bilayers. In the presence of CHOL, increasing CNT concentration results in decreased rates of CHOL transmembrane motions. On the other hand, CNTs are prone to lipid and polystyrene blockage, which affects their equilibrated configurations, and tilting behavior within the membranes. Hence, we demonstrate that polystyrene-functionalized CNTs are promising drug-carrier agents. However, polystyrene chain length and grafting density are important factors to consider to enhance the efficiency of drug delivery.
URI
https://hdl.handle.net/11511/104632
Journal
BIOPHYSICAL JOURNAL
DOI
https://doi.org/10.1016/j.bpj.2023.04.005
Collections
Department of Chemical Engineering, Article
Citation Formats
IEEE
ACM
APA
CHICAGO
MLA
BibTeX
G. Gul, R. Faller, and N. İleri Ercan, “Coarse-grained modeling of polystyrene-modified CNTs and their interactions with lipid bilayers,”
BIOPHYSICAL JOURNAL
, vol. 122, no. 10, pp. 1748–1761, 2023, Accessed: 00, 2023. [Online]. Available: https://hdl.handle.net/11511/104632.