title: Selective adsorption of lattice peptides on patterned surfaces.
abstract: 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.
authors.affiliation: Department of Physics, University of Warwick, Coventry CV4 7AL, United Kingdom.
authors.forename: Adam
authors.initials: A
authors.lastname: Swetnam
authors.forename: Michael P
authors.initials: MP
authors.lastname: Allen
mesh_terms: D000327:Adsorption; D001665:Binding Sites; D003198:Computer Simulation; D008956:Models, Chemical; D015233:Models, Statistical; D010455:Peptides / Q000737:chemistry*; D011485:Protein Binding; D013499:Surface Properties
chemical_list: D010455:Peptides