(348g) Rational Platform for Biosurfactants Design Based On Molecular Dynamics and Experimental Validation Using Escherichia Coli Outer Membrane Protein A

The industry of surfactants has played an important role in several industries such as cosmetic and cleaning. Nevertheless, mostly all compounds of this variety are derived from non-renewable sources such as hydrocarbons columned on the petrochemistry industry (Dewulf & Van Langenhove, 2006). Then the need for alternative strategies for obtaining such important products seems to be obvious. Polymers with amphiphilic capability such as peptides or proteins have been targeted as potential replacements due to its biodegradability and diversity from the synthesis approach perspective (Dexter & Middelberg, 2008). However, the selection of suitable sequences that could stabilize the emulsion is mostly based on a “trial and error” style (Dexter, Malcolm , & Middelberg, 2006). Here, we present a molecular dynamics (MD) approach to determine the stability of emulsions. We utilized MD to evaluate the viscosity, radial distribution function, and final configuration in n-dodecane/water emulsions for ten peptides sequences and transmembrane E. coli proteins. In silico results were experimentally validated and evaluating the stability of dodecane/water emulsions using purified E. coli OmpA. Protein. We obtained a positive effect on the emulsion stability as emulsions remain stable around [4-7.5] hours and droplet sizes around [365-6500] nm of diameter.

References

Dewulf, J., & Van Langenhove, H. (2006). Oleochemical and Petrochemical Surfactants. En J. Dewulf, H. Van Langenhove, & H. V. Jo Dewulf (Ed.), Renewables-based technology: sustainability assessment (Vol. II, págs. 265-279). Chichester, England: John Wiley & Sons.

Dexter, A., & Middelberg, A. (2008). Peptides As Functional Surfactants. Industrial & Engineering Chemistry Research, 6391–6398.

Dexter, A., Malcolm , A., & Middelberg, A. (2006). Reversible active switching of the mechanical properties of a peptide film at a fluid–fluid interface. Nature Materials, 502 - 506 .