(342b) Molecular Modeling of Hydrophobins Near Interfaces Involving Gas, Oil and Water

Hydrophobins are proteins naturally produced by filamentous fungi in soil and decaying vegetation, and have striking surface-active properties [1]. Experimental observations suggest that these natural surfactants can efficiently encapsulate oil in cylindrical ‘blobs’, or gases in cylindrical bubbles [2]. The hydrophobin layers formed around oil blobs and gas bubbles were recently characterized experimentally in terms of strength and elasticity [3]. These observations suggest that hydrophobins could be used in applications ranging from oil dispersion to processing of semiconducting polymers.

In this work, we performed molecular dynamics simulations using the Martini coarse-grained force field to study two hydrophobins, EAS (class I) and HFBII (class II), near interfaces involving gas, oil and water. We first report results for the potentials of mean force of the hydrophobins near the interfaces, as well as density profiles and surface tensions in our systems. We will then present and discuss results from molecular simulations of nm-sized structures formed by hydrophobins encapsulating oil in water.

References

1. Linder, M. B. Current Opinion in Colloid & Interface Science 2009, 14, 356–363.
2. Russo, P. S.; Blum, F. D.; Ipsen, J. D.; Abul-Hajj, Y. J.; Miller, W. G. Canadian Journal of Botany 1982, 60, 1414–1422.
3. Zhang, X.; Kirby, S. M.; Chen, Y.; Anna, S. L.; Walker, L. M.; Hung, F. R.; Russo, P. S. Colloids and Surfaces B: Biointerfaces 2018, 164, 98-106