Articles written in Journal of Chemical Sciences
Volume 133 All articles Published: 7 October 2021 Article ID 0105
The emerging area of carbon-based nanoparticles (NPs) and their increased usage in the biomedicalfield necessitate checking their biocompatibility and permeation pathway across the cell membrane. In thisstudy, we explore the permeation pathway of two NPs - a well-studied fullerene (C60) and a pristine carbon dot(CD) across a model Palmitoyloleoylphosphatidylcholine (POPC) lipid membrane. Both constrained andunconstrained all-atom molecular dynamics (MD) simulations are carried out to understand their permeationmechanism. C60 permeates the bilayer
In this work, we explored the permeation pathway of two hydrophobic carbon nanoparticles (NPs) - fullerene (C60) and carbon dot (CD) across a lipid bilayer. We assessed the free energy profile for the permeation, partition coefficient, permeability coefficient, and effects of the nanoparticles on the membrane structure.
Volume 133, 2021
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