MD-A00C7E

Constant pH MD of small HER2-siRNA LNP at pH 10 (with solvent)

Warnings

Cross-PBC contacts detected in 73/79 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 3 has the most atoms in contact (78). Closest pairs in this frame: M556(MC3T).H32 (index 36684) — S5898(BUF).BUF (index 37724) (2.81 Å) S6105(BUF).BUF (index 37931) — C6437(CHOL).H3' (index 49642) (2.94 Å) S6105(BUF).BUF (index 37931) — C6437(CHOL).O3 (index 49641) (3.22 Å) S5898(BUF).BUF (index 37724) — C6325(DPG2).H56 (index 40496) (3.24 Å) S5773(BUF).BUF (index 37599) — C6605(DSPC).H11B (index 65217) (3.61 Å) etc. (58 pairs)

Force field

Water modelTIP3P

Box type

Warnings

Cross-PBC contacts detected in 73/79 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 3 has the most atoms in contact (78). Closest pairs in this frame: M556(MC3T).H32 (index 36684) — S5898(BUF).BUF (index 37724) (2.81 Å) S6105(BUF).BUF (index 37931) — C6437(CHOL).H3' (index 49642) (2.94 Å) S6105(BUF).BUF (index 37931) — C6437(CHOL).O3 (index 49641) (3.22 Å) S5898(BUF).BUF (index 37724) — C6325(DPG2).H56 (index 40496) (3.24 Å) S5773(BUF).BUF (index 37599) — C6605(DSPC).H11B (index 65217) (3.61 Å) etc. (58 pairs)

Force field

Water modelTIP3P

Box type