However, advanced computational methodologies allow us to overcome some of these difficulties. Molecular Dynamics (MD) simulations is an effective and reliable computational tool, extensively validated and broadly accepted as an accurate emulation of real chemistry . Since its invention, MD has matured enough to enable high-resolution scrutiny of complex molecular systems that are often inaccessible to experimentation . This makes MD one of the best investigative tool to probe lipid-based kinetic phenomena in systems chemistry and protobiology . Indeed, MD has been used extensively to research micellar systems , deriving both structural and dynamical attributes. Though significant attention has been given to the process of self-assembly , most of the work has been conducted with homogeneous systems, largely without compositional variation.