Paper Citing NAMD - Abstract
Luan, Binquan; Tien Huynh; Zhao, Lin; Zhou, Ruhong
Potential Toxicity of Graphene to Cell Functions via Disrupting Protein-Protein Interactions
ACS NANO, 9:663-669, JAN 2015
While carbon-based nanomaterials such as graphene and carbon nanotubes (CNTs) have become popular in state-of-the-art nanotechnology, their biological safety and underlying molecular mechanism is still largely unknown. Experimental studies have been focused at the cellular level and revealed good correlations between cells death and the application of CNTs or graphene. Using large-scale all-atom molecular dynamics simulations, we theoretically investigate the potential toxicity of graphene to a biological cell at molecular level. Simulation results show that the hydrophobic proteinprotein interaction (or recognition) that is essential to biological functions can be interrupted by a graphene nanosheet. Due to the hydrophobic nature of graphene, it is energetically favorable for a graphene nanosheet to enter the hydrophobic interface of two contacting proteins, such as a dimer. The forced separation of two functional proteins can disrupt the cells metabolism and even lead to the cells mortality.
