Molecular dynamics (MD) simulations are a valuable tool for studying, in detail, the packing behavior and organization of LNPs, as well as their endosomal release process. Combining MD studies of LNPs with available experimental data could provide valuable high resolution structural insight that would be otherwise inaccessible . For example, MD simulations have suggested that optimizing the packing of the Moderna ILs around the RNA nucleobases via 𝜋-𝜋 stacking may enhance cargo stability . Such computational strategies could be used to further optimize and advance LNP technology. However, the sheer complexity and size of LNPs puts them beyond the reach of traditional spatial and time scales currently accessible to atomistic MD simulations, posing challenges in terms of computational resources. This is where coarse grained (CG) MD simulations can play a major role, alleviating these limitations .