Paper Citing NAMD - Abstract
Shen, Jia-Wei; Wu, Tao; Wang, Qi; Kang, Yu; Chen, Xin
Adsorption of Insulin Peptide on Charged Single-Walled Carbon Nanotubes: Significant Role of Ordered Water Molecules
CHEMPHYSCHEM, 10:1260-1269, JUN 2 2009
Studies of adsorption dynamics and stability for peptides/proteins on single-walled carbon nanotubes (SWNTs) are of great importance for a better understanding of the properties and nature of nanotube-based biosystems. Herein, the dynamics and mechanism of the adsorption of the insulin chain 8 peptide on different charged SWNts are investigated by explicit solvent molecular dynamics simulations. The results show that all types of surfaces effectively attract the model peptide. Water molecules play a significant role in peptide adsorption on the surfaces of charged carbon nanotubes (CNTs). Compared to peptide adorption on neutral CNT surfaces the more ordered hydration shells outside the tube prevent more compact adsorption of the peptide in charged CNT systems. This shield effect leads to a smaller conformational change and vander waals interaction between the peptide and surfaces but peptide binding strengths on charged CNT surfaces are stronger than those on the neutral CNT surface due to the strong electrostatic interaction. The result of these simulations implies the possibility of improving the binding strength of peptides/proteins on CNT surfaces, as well as keeping the intergrity of the peptide/protein conformation in peptide/protein-CNT complexes by charging the CNTs.
