title: 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.
authors.affiliation: Dipartimento di Chimica G. Ciamician, Università di Bologna, V. F. Selmi 2, 40126 Bologna, Italy. matteo.calvaresi@studio.unibo.it
authors.forename: Matteo
authors.initials: M
authors.lastname: Calvaresi
authors.forename: Siegfried
authors.initials: S
authors.lastname: Hoefinger
authors.forename: Francesco
authors.initials: F
authors.lastname: Zerbetto
mesh_terms: D000327:Adsorption; D055767:Immobilized Proteins / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D009113:Muramidase / Q000737:chemistry*; D036103:Nanotechnology; D037742:Nanotubes, Carbon / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*; D013501:Surface-Active Agents / Q000737:chemistry*
chemical_list: D055767:Immobilized Proteins; D037742:Nanotubes, Carbon; D012996:Solutions; D012997:Solvents; D013501:Surface-Active Agents; D009113:Muramidase