MD-A00C7I

Small siRNA-loaded LNP, constant pH MD at pH 4 (with solvent)

Warnings

Cross-PBC contacts detected in 70/75 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 6 has the most atoms in contact (98). Closest pairs in this frame: M391(MC3T).HN21 (index 15883) — S6071(BUF).BUF (index 37897) (2.89 Å) M387(MC3T).HN22 (index 15380) — S6271(BUF).BUF (index 38097) (3.04 Å) M391(MC3T).HN23 (index 15885) — S6071(BUF).BUF (index 37897) (3.12 Å) S5908(BUF).BUF (index 37734) — S6016(BUF).BUF (index 37842) (3.17 Å) M306(MC3T).H15R (index 5203) — S5910(BUF).BUF (index 37736) (3.19 Å) etc. (79 pairs)

Force field

Water modelTIP3P

Box type

Warnings

Cross-PBC contacts detected in 70/75 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 6 has the most atoms in contact (98). Closest pairs in this frame: M391(MC3T).HN21 (index 15883) — S6071(BUF).BUF (index 37897) (2.89 Å) M387(MC3T).HN22 (index 15380) — S6271(BUF).BUF (index 38097) (3.04 Å) M391(MC3T).HN23 (index 15885) — S6071(BUF).BUF (index 37897) (3.12 Å) S5908(BUF).BUF (index 37734) — S6016(BUF).BUF (index 37842) (3.17 Å) M306(MC3T).H15R (index 5203) — S5910(BUF).BUF (index 37736) (3.19 Å) etc. (79 pairs)

Force field

Water modelTIP3P

Box type