Small siRNA-loaded LNP, constant pH MD at pH 13 (solute only)

All-atom constant pH MD (CpHMD, lambda dynamics) of the small self-assembled HER2-siRNA lipid nanoparticle (MC3, DSPC, cholesterol, PEG-lipid DPG2) backmapped from coarse-grained, at pH 13. All 300 MC3 lipids are titratable. Trajectories without solvent. Two replicas. Related to Figure 2 and Figs. S8-S11 of the paper.

Program

GROMACS 2021