MC3 lipid CpHMD parametrization, lambda window 1.00 (buffer 0.00)

Calibration (parametrization) run for constant pH MD of the ionizable lipid DLin-MC3-DMA (MC3) following the phbuilder parameterization procedure: a single MC3 lipid with a neutralizing buffer particle in TIP3P water, lambda coordinate fixed at 1.00 (buffer 0.00), used to fit the dV/dlambda coefficients. Part of the data of 'When lipids embrace RNA: pH-driven dynamics and mechanisms of LNP-mediated siRNA delivery' (Fig. S19).

Program

GROMACS 2021