To study the adsorption of individual peptides in implicit solvent, we propose a version of the Wang-Landau Monte Carlo algorithm that uses a single surface, with no need for a confining wall or grafting. Our “wall-free” method is both more efficient than the traditional ones and free of additional assumptions or approximations. We illustrate it by simulating an HP-model lattice peptide on planar surfaces with a variety of patterns of adsorption sites, discovering a temperature-induced switch of surface selection which is due to a balance of energetic and entropic effects.

• Received 2 May 2012

DOI:https://doi.org/10.1103/PhysRevE.85.062901