Monte Carlo Simulation of Protein Adsorption on Energetically Heterogeneous Surfaces

The modified triangular-well potential model was applied to incorporate the effect of surface energy on the adsorption of particles or proteins on energetically heterogeneous surfaces. The method is convenient in simulating the adsorption on heterogeneous surface of which different region possesses different free energy. Spherical particles with attractive forces were added on the surface and underwent surface diffusion before they were quenched in place. It was seen that the ratio of surface energies of two regions had to be greater than 10 in order to simulate the adsorption in which the particles were selectively adsorbed on a favorable area. At a fixed ratio of surface energies, the obtained structures were similar. If the ratio was less than 10, the probability of adsorption on any site on the surface was not much different so the adsorption would be homogeneous adsorption. The method, thus, could be applied widely to simulate the adsorption of various conditions.

Optimised Cluster Theory for the Triangular Well Potential

The optimised cluster theory of Andersen and Chandler has been applied to calculate the radial distribution functions of a triangular well fluid with the width a the hard sphere diameter The results agree well with Monte Carlo Calculations of Card and Walkley.

A note on the perturbation theory and the triangular well potential

The integrals which appear in the first order term and the macroscopic compressibility (mc) and the local compressibility (lc) approximation for the second order term in the Barker–Henderson (BH) perturbation theory of liquids are evaluated analytically for the triangular-well potential. The compressibility factors so calculated are compared with the Monte Carlo calculations.