Analysis Of Hewl Absorped On Functionalized Carbon Nanotube By Molecular Dynamics Simulation

Molecular dynamics simulations were performed to study the mechanism of lysozyme adsorption on the functionalized carbon nanotubes.Seven systems were selected for the molecular dynamics simulations. Root mean square deviation (RMSD), radius of gyration (g (r)), residue root mean square fluctuations (rmsf), secondary structure, changes of adsorption orientation and the adsorption energy were studied. The region of the lysozyme which are more likely to be adsorbed onto the surface of the functionalized carbon nanotube was indendified. The adsorption process was analysed by investingating entropic and enthalpic contributions to the adsorption from components.