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  • Title: Three-dimensional lattice Monte Carlo simulations of model proteins. IV. Proteins at an oil-water interface.
    Author: Leonhard K, Prausnitz JM, Radke CJ.
    Journal: Langmuir; 2006 Mar 28; 22(7):3265-72. PubMed ID: 16548587.
    Abstract:
    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.
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