title: Improved simulations of lattice peptide adsorption.
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.
authors.affiliation: Department of Physics and Centre for Scientific Computing, University of Warwick, Coventry, UK CV4 7AL.
authors.forename: Adam D
authors.initials: AD
authors.lastname: Swetnam
authors.forename: Michael P
authors.initials: MP
authors.lastname: Allen
mesh_terms: D000327:Adsorption; D003198:Computer Simulation; D008956:Models, Chemical; D009010:Monte Carlo Method; D010455:Peptides / Q000737:chemistry*; D055672:Static Electricity; D013499:Surface Properties
chemical_list: D010455:Peptides