All-atom siRNA-LNP fused with endosomal membrane, manually reoriented siRNA

All-atom (CHARMM36) simulation of the small HER2-siRNA LNP in contact with an endosomal membrane vesicle after stalk formation (backmapped from Martini 3 with CG2AT), in which the siRNA was manually reoriented perpendicular to the membrane; the RNA relaxed back to a surface-aligned configuration. Part of the study of pH-driven mechanisms of LNP-mediated siRNA endosomal escape.

Program

GROMACS