Lysozyme adsorption on polyethylene surfaces: why are long simulations needed?

ABSTRACT: The adsorption of lysozyme onto a polyethylene (PE) surface in an aqueous environment was investigated via molecular dynamics (MD) simulation. The adsorption can be divided into three processes: diffusion to the surface, dehydration induced by hydrophobic surface-protein interactions, and denaturation. The dehydration process is very long, around 70 ns. Structural deformations start soon after the protein reaches the surface and continue during the whole trajectory. The hydrophobic residues are slowly driven toward the surface, inducing changes in the protein's secondary structure. The protein's secondary structural components near the surface are more disturbed than those farther away from the surface. The lysozyme is adsorbed with its long axis parallel to the surface and displays an ani

SUBMITTER: Wei T 

PROVIDER: S-EPMC3183366 | biostudies-literature | 2011 Oct

REPOSITORIES: biostudies-literature