Umbrella sampling window 10.4 of siRNA translocation through the LNP-endosome stalk

All-atom umbrella sampling window (labelled 10.4) for the free energy of HER2 siRNA translocation from the LNP through the LNP-endosomal membrane stalk. The reaction coordinate is the Y distance between the LNP lipids near the RNA and the RNA phosphates. Data related to the manuscript 'When lipids embrace RNA: pH-driven dynamics and mechanisms of LNP-mediated siRNA delivery' (Fig. 4).

Program

GROMACS