Probing the Structure of Lysozyme–Carbon‐Nanotube Hybrids with Molecular Dynamics

Abstract

Lysozyme has been successfully used to solvate carbon nanotubes (CNT). Extensive molecular dynamics simulations show that 1) a favorite site of adsorption exists, 2) the protein-tube interaction region is located far from the active site, 3) two protein helices act as a tweezer that grips the nanotube, 4) a localized protein re-arrangement hides the tube from the solvent, and 5) aminic and amidic moieties of lysozyme behave similarly to surfactants in the solvation of the tube.