Protein Adsorption on a Hydrophobic Graphite Surface
We review here recent atomistic simulations of the adsorption of some protein fragments on a hydrophobic graphite surface. Fragments of unlike secondary structure containing either α-helices or β-sheets and of unlike hydropathy were taken into account. The simulations were carried out with simple energy minimizations to describe the initial ad- sorption on a bare surface, and with molecular dynamics runs to study the final and most stable adsorption geometry in a dielectric medium. Large conformational changes were found, involving complete denaturation of the fragments and a large spreading on the surface, with some degree of bidimensional ordering. The kinetics of surface spreading is also briefly reported. Finally, the statistical hydration of the isolated and adsorbed fragments was also investigated by explicitly accounting for the solvent.
KeywordsDielectric Medium Protein Fragment Graphite Surface Pair Distribution Function Bare Surface
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