Interaction between a Functionalized Single-Walled Carbon Nanotube and the YAP65WW Protein Domain: a Molecular Dynamics Simulation Study

The interaction between a functionalized single-walled carbon nanotube (f-SWCNT) and the YAP65WW protein domain is investigated by using molecular dynamics simulations. It is found that the f-SWCNT binds onto the active site of the YAP65WW domain and leads to a substantial conformational change of the protein domain, which may securely affect the original function of protein. Both the hydrophobic interaction and the long lifetime hydrogen bonds play important roles in the binding.