MD-A00C7G

Constant pH MD of small HER2-siRNA LNP at pH 12 (with solvent)

Warnings

Cross-PBC contacts detected in 72/78 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 3 has the most atoms in contact (90). Closest pairs in this frame: S5829(BUF).BUF (index 37655) — C6592(DSPC).H15A (index 63363) (2.86 Å) M344(MC3T).H22 (index 9969) — S5870(BUF).BUF (index 37696) (2.96 Å) S6148(BUF).BUF (index 37974) — C6325(DPG2).H15 (index 40428) (3.35 Å) S5829(BUF).BUF (index 37655) — C6592(DSPC).H15C (index 63365) (3.58 Å) S5829(BUF).BUF (index 37655) — C6592(DSPC).C15 (index 63362) (3.61 Å) etc. (69 pairs)

Force field

Water modelTIP3P

Box type

Warnings

Cross-PBC contacts detected in 72/78 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 3 has the most atoms in contact (90). Closest pairs in this frame: S5829(BUF).BUF (index 37655) — C6592(DSPC).H15A (index 63363) (2.86 Å) M344(MC3T).H22 (index 9969) — S5870(BUF).BUF (index 37696) (2.96 Å) S6148(BUF).BUF (index 37974) — C6325(DPG2).H15 (index 40428) (3.35 Å) S5829(BUF).BUF (index 37655) — C6592(DSPC).H15C (index 63365) (3.58 Å) S5829(BUF).BUF (index 37655) — C6592(DSPC).C15 (index 63362) (3.61 Å) etc. (69 pairs)

Force field

Water modelTIP3P

Box type