All-atom siRNA-LNP fused with endosomal membrane, 50% of MC3 deprotonated

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 50% of the protonated ionizable lipids (MC3H) were converted to neutral MC3. Part of the study of pH-driven mechanisms of LNP-mediated siRNA endosomal escape.

Program

GROMACS