Paper Citing NAMD - Abstract
Tu, Qing Song; Lee, Michelle; Zhang, Samuel; Li, Shaofan
Molecular Dynamics Simulations of Ions Diffusion in Carbon Nanotubes Embedded in Cell Membrane
CMES-COMPUTER MODELING IN ENGINEERING & SCIENCES, 98:247-259, MAR 2014
In this paper, we present molecular dynamics simulations of diffusion of Na+, K+, and Cl- ions through the single-walled carbon nanotubes(SWCNTs) that are embedded into the membrane of cells in aqueous solutions. A simplified atomic cell model that considers bilayer membranes is employed to study the transportation of ions inside CNTs. The simulated results indicate that the diffusion properties of ions and selectivity of CNT with respect to ions are affected by biological complexity of the cell membrane. We have found that the ion diffusion only occurs in the CNTs with chirality higher than (8, 8), which is bigger than the result without membranes (7, 7) and different ions have different critical diameters. Moreover, the CNT inserted into membrane showed selective ability to K+ against Na+, which is in agreement with the selectivity for bio-channels.
