Monte Carlo simulation of the conformational behaviour of a polypeptide chain near a charged surface

The conformational behaviour of a short polypeptide chain in the neighbourhood of a charged plane is simulated using a Monte Carlo method. In this approach, the plane is taken as a model of an interface separating a hydrophobic region from a hydrophilic one. It is shown that in the neighbourhood of the plane, folded molecular conformations are prevailing whilst stretched conformations are preferred far from the interface. When the plane is not charged, the molecule adjusts itself parallel to the interface. For a given position of the molecule with respect to the plane, when the charge density of the plane is increased, the molecule tends to turn perpendicular to the plane. The surface may either attract or repulse the molecule depending on the value of the charge density (the plane is always negatively charged).