Hydrophobins are nature’s most surface-active proteins abundantly produced by filamentous fungi in soil and decaying vegetation. Experimental observations suggest that these protein surfactants can efficiently encapsulate oil in cylindrical ‘blobs’, or gases in cylindrical bubbles. Hydrophobin layers on oil droplets and air bubbles were characterized in terms of strength and elasticity in a recent experimental study. These properties, as well as the abundance and ease of biosynthetic manufacturing of hydrophobins, suggest that they could be used in applications ranging from oil dispersion to processing of semiconducting polymers.<br/><br/>Here we report molecular dynamics (MD) simulation results for two hydrophobins, EAS (class I) and HFBII (class II), near interfaces involving gas, oil and water. We used the Martini coarse-grained force field, aiming at developing a fundamental understanding of the interfacial properties of these systems at the molecular level. We will present and discuss results of the potentials of mean force of the hydrophobins near the interfaces, as well as density profiles and surface tensions in our systems; the stability of nm-sized structures formed when the hydrophobins encapsulate oil in water is also assessed.

Molecular dynamics simulations of hydrophobins near gas, oil and water interfaces

256th National Meeting (2018)

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