MD-A00C7O

Small siRNA-loaded LNP, constant pH MD at pH 14 (with solvent)

Warnings

Cross-PBC contacts detected in 70/79 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 2 has the most atoms in contact (66). Closest pairs in this frame: S5757(BUF).BUF (index 37583) — C6324(DPG2).H73 (index 40275) (3.25 Å) S5994(BUF).BUF (index 37820) — C6576(DSPC).H14B (index 61088) (3.36 Å) S6255(BUF).BUF (index 38081) — S6270(BUF).BUF (index 38096) (3.46 Å) M312(MC3T).H32 (index 5940) — S5788(BUF).BUF (index 37614) (3.60 Å) M488(MC3T).O2 (index 28119) — S5728(BUF).BUF (index 37554) (3.71 Å) etc. (44 pairs)

Force field

Water modelTIP3P

Box type

Warnings

Cross-PBC contacts detected in 70/79 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 2 has the most atoms in contact (66). Closest pairs in this frame: S5757(BUF).BUF (index 37583) — C6324(DPG2).H73 (index 40275) (3.25 Å) S5994(BUF).BUF (index 37820) — C6576(DSPC).H14B (index 61088) (3.36 Å) S6255(BUF).BUF (index 38081) — S6270(BUF).BUF (index 38096) (3.46 Å) M312(MC3T).H32 (index 5940) — S5788(BUF).BUF (index 37614) (3.60 Å) M488(MC3T).O2 (index 28119) — S5728(BUF).BUF (index 37554) (3.71 Å) etc. (44 pairs)

Force field

Water modelTIP3P

Box type

0residues