LNP-endosome siRNA translocation: umbrella sampling window 9.9 nm (fixed protonation)

All-atom umbrella sampling window (reference RNA-LNP distance 9.9 nm) of siRNA translocation from an MC3-containing lipid nanoparticle (LNP) to the endosomal membrane after stalk formation, with fixed MC3 protonation states. Starting structures were taken from a steered MD pull along the distance (Y component) between the centres of mass of the LNP lipids near the RNA and the RNA phosphates. Data for Figures 4A and 4C (and Fig. S17) of 'When lipids embrace RNA: pH-driven dynamics and mechanisms of LNP-mediated siRNA delivery'.

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