The applicability of MD simulation for obtaining mechanistic insight, which helps to guide the rational design of liposomal drug delivery systems, has been demonstrated in multiple studies; a similar approach can also be applied to the development of liposomal adjuvants. Understanding the relationships between structure, dynamics, and interactions of a single component is essential for the development and optimization of more complex formulations. While neat MMG analogs are not used as standalone adjuvants, the simplistic one-component simulation approach of the current study can, however, be seen to pave the way for more complex simulation setups involving other formulation components. Even though neat MMG-1 has been shown to mediate higher immunoactivation than MMG-6 in vitro, studies with MMG/DDA liposomes have indicated similar immunoactivity between the analogs in vivo. This discrepancy in the results between neat analogs and formulations illustrates the importance of future simulations with all formulation components to further elucidate the biophysics of synthetic MMG analogs.