(191d) Rational Peptide Design Using Molecular Dynamics for Applications as Emulsifier

Chemical and related industries are in increasing demand of cheaper, accurate, and time saving strategies for environmental friendly surfactants design. Computational chemistry is on the other hand emerging to propose molecules with a specific purpose. Here in this study we suggest a simple algorithm to evaluate surfactant peptides based on its primary sequence as initial condition. Molecular mechanics and dynamics simulations were performed for different variations of V₆D₂, previously reported as a potential surfactant in oil-water emulsions and these results were correlated with Hydrophile-Lipophile Balance (HLB). On one hand MM was found to be an interesting approach to predict the configuration of the emulsion (oil in water or water in oil) because HLB increase drives the system to a lower value in terms of total energy. On the other hand MD simulations predicted similar times for reaching the equilibrium regardless of the peptide hence the HLB selected (15 ps). These results suggest that for short time scales molecular simulations forecast the implicit thermodynamics of the formation process but are not capable of elucidate dissimilarities in the process kinetics.