WANG–LANDAU SIMULATIONS OF ADSORBED AND CONFINED LATTICE PROTEINS

The hydrophobic-polar (HP) model has emerged as one of the standard approaches for simulating protein folding. In this work, we used this model together with Wang–Landau (WL) sampling and appropriate Monte Carlo trial moves to determine the density of states and thermodynamics for two cases: Protein adsorption and protein confinement, in the vicinity of attractive surfaces. The influence on the adsorption behavior of surface attractive strength in the adsorption case and volumetric spaces in the confinement case will be discussed.