Three-Dimensional Lattice Monte Carlo Simulations of Model Proteins. IV. Proteins at an Oil−Water Interface

Lattice Monte Carlo simulations describe the adsorption of protein-like heteropolymer chains at an oil/water interface. The heteropolymers are designed sequences of 27 and 64 amino acid-type lattice sites taken from a 20-letter alphabet. We use our recently suggested energy scale to model oil and water. We investigate the effect of the oil parameters on adsorption properties of a single chain and on the aggregation of adsorbed chains while keeping the water parameters fixed to their optimum values found previously. By varying the oil parameters, we can cause a large range of adsorption behavior: from no adsorption to reversible adsorption to irreversible adsorption. We compare adsorption at a liquid/ solid interface to that at a liquid/liquid interface. A liquid interface leads to stronger adsorption and denaturation than a solid interface with the same water and oil interaction parameters. We propose "optimal" oil parameters and use them to study multichain adsorption at a liquid interface.