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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 31, Number 11
BKCSDE 31(11)
November 20, 2010

Title	Dynamics of C60 Molecules in Biological Membranes: Computer Simulation Studies
Author	Rakwoo Chang*, Jumin Lee
Keywords	Fullerene, Carbon nanoparticle, DMPC membrane, Molecular dynamics simulation
Abstract	We have performed molecular dynamics simulations of atomistic models of C₆₀ molecules and DMPC bilayer membranes to study the static and dynamic effects of carbon nanoparticles on biological membranes. All four C₆₀-membrane systems were investigated representing dilute and concentrated solutions of C₆₀ residing either inside or outside the membrane. The concentrated C₆₀ molecules in water phase start forming an aggregated cluster. Due to its heavy mass, the cluster tends to adhere on the surface of the bilayer membrane, hindering both translational and rotational diffusion of individual C₆₀. On the other hand, once C₆₀ molecules accumulate inside the membrane, they are well dispersed in the central region of the bilayer membrane. Because of the homogeneous dispersion of C₆₀ inside the membrane, each leaflet is pushed away from the center, making the bilayer membrane thicker. This thickening of the membrane provides more room for both translational and rotational motions of C₆₀ inside the membrane compared to that in the water region. As a result, the dynamics of C₆₀ inside the membrane becomes faster with increasing its concentration.
Page	3195 - 3200
Full Text	PDF

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