Table 1. Summary of molecular dynamics simulation results for the different DNA helical duplexes considered.

Label	Sequence	Initial E-motif	Force Field	Time (ns)	E-motif Status
GCC4	C-(GCC)4-G	No	BSC0, BSC1	1000	e-motif formation at 600 ns in BSC0
CCG4	G-(CCG)4-C	No	BSC0, BSC1	1000	No e-motif transition
DC-1	(CCCGGC)2	No	BSC0, BSC1, OL15	1000	e-motif formation at 300 ns in BSC0
DC-2	(CGGCCC)2	No	BSC0, BSC1, OL15	1000	No e-motif transition
SC-3	(CCCCGG)2, slipped	No	BSC0	1000	No e-motif transition
GCC5emotif	(GCC)5	Yes	BSC0, BSC1, OL15	1000	Stable
CCG5emotif	(CCG)5	Yes	BSC0, BSC1, OL15	1000	Mismatches become intra-helical for BSC1 & OL15; e-motif in BSC0 loses H-bonds
GCC4extended	C-(GCC)4-G	Yes, extended e-motif	BSC0, BSC1, OL15	2000	Stable extended e-motif for all three force fields
CCG4extended	C-(GCC)4-G	Yes, extended e-motif	BSC0, BSC1, OL15	2000	Unstable e-motif for BSC1 and OL15; RMSD around e-motif increases for BSC0
DC-1-MUT	5′(CCCGCCCCGGGC)3′ 3′(CGGCGCCGCCCC)5′	Yes	BSC0, BSC1, OL15	1200	e-motif lost at 250 ns in BSC0, at 170 ns in BSC1, at 35 ns in OL15
DC-2emotif	(CGGCCC)2	Yes	BSC0, BSC1, OL15	1200	e-motif lost at 350 ns in BSC0, at 60 ns in BSC1, at 32 ns in OL15