Molecular dynamic simulation of interactions between SWNTs and functional groups of proteins

The interactions between SWNTs (single-walled carbon nanotubes) and functionalized SAMs (self-assembled monolayers) in aqueous solution were simulated through the molecular dynamic method. The SAMs were functionalized by the functional groups of proteins. The simulation results showed that the interaction energy between SWNTs and the charged SAMs are zero because of the solvent effect of water molecules. The SWNTs have affinity with the uncharged SAMs, while the van der Waals interaction gives the dominant effect to the interaction energy. The analysis of the distance of the mass center also proved that the types and ionization states of the functional groups had a strong influence on the interactions between SWNTs and SAMs. The effective interaction distance between atoms of proteins and SWNTs was also validated.