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Probing the Structure of Lysozyme–Carbon‐Nanotube Hybrids with Molecular Dynamics
Author(s) -
Calvaresi Matteo,
Hoefinger Siegfried,
Zerbetto Francesco
Publication year - 2012
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201102703
Subject(s) - lysozyme , carbon nanotube , solvation , molecular dynamics , chemistry , nanotube , tube (container) , adsorption , solvent , crystallography , chemical physics , nanotechnology , materials science , computational chemistry , organic chemistry , biochemistry , composite material
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.