Empty LNP (no siRNA) constant pH MD at pH 13

All-atom constant pH MD (GROMACS lambda-dynamics CpHMD) of a self-assembled empty lipid nanoparticle without siRNA (DSPC:CHOL:MC3:DPG-PEG = 10:38.5:50:1.5) with titratable MC3 lipids, at pH 13, two replicas. Related to Figs. S13 & S14 of 'When lipids embrace RNA: pH-driven dynamics and mechanisms of LNP-mediated siRNA delivery'.

Program

GROMACS 2021