Improved simulations of lattice peptideadsorption

Abstract

We propose several improvements to the Monte Carlo simulation techniques for lattice peptide adsorption on surfaces. Firstly, we examine the implementation of “pull” moves and discuss the most efficient way of selecting them. Secondly, we explicitly show how Wang–Landau sampling may be used to calculate the appropriate density of states for a peptide chain in contact with a single surface, and how the information from such a simulation may be used to calculate results for slit geometry with a range of wall separations. Lastly, we consider further possible modifications of the simulation method and its application to adsorption on structured and patterned surfaces.