MD-A00C7G

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

Warnings

Cross-PBC contacts detected in 66/74 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 4 has the most atoms in contact (87). Closest pairs in this frame: S5740(BUF).BUF (index 37566) — C6602(DSPC).H13B (index 64776) (3.17 Å) M273(MC3T).H24R (index 1093) — S6109(BUF).BUF (index 37935) (3.21 Å) S5740(BUF).BUF (index 37566) — C6602(DSPC).H13A (index 64775) (3.23 Å) M319(MC3T).H85R (index 6867) — S6278(BUF).BUF (index 38104) (3.37 Å) M402(MC3T).HN13 (index 17267) — S6260(BUF).BUF (index 38086) (3.43 Å) etc. (63 pairs)

Force field

Water modelTIP3P

Box type

Warnings

Cross-PBC contacts detected in 66/74 frames. Non-PBC molecules appear to contact each other across periodic boundaries. Frame 4 has the most atoms in contact (87). Closest pairs in this frame: S5740(BUF).BUF (index 37566) — C6602(DSPC).H13B (index 64776) (3.17 Å) M273(MC3T).H24R (index 1093) — S6109(BUF).BUF (index 37935) (3.21 Å) S5740(BUF).BUF (index 37566) — C6602(DSPC).H13A (index 64775) (3.23 Å) M319(MC3T).H85R (index 6867) — S6278(BUF).BUF (index 38104) (3.37 Å) M402(MC3T).HN13 (index 17267) — S6260(BUF).BUF (index 38086) (3.43 Å) etc. (63 pairs)

Force field

Water modelTIP3P

Box type

0residues