Table 1.

Overview of MD Simulations of TL Systems Carried Out

label	force field	duration (ns)	the first appearance of “ladder-like” structure80 (ns)a
UUCG_94	ff94	50	NO
UUCG_99	ff99	100	NO
UUCG_bsc0	ff99bsc0	100	NO
UUCG_99χODE	ff99χODE	100	NO
UUCG_bsc0χODE	ff99bsc0χODE	100	NO
UUCG_99χYIL	ff99χYIL	100	NO
UUCG_bsc0χYIL	ff99bsc0χYIL	300	NO
UUCG_99χOL-DFT	ff99χOL-DFT	100	NO
UUCG_bsc0χOL-DFT	ff99bsc0χOL-DFT	300	NO
UUCG_99χOL	ff99χOL	100	NO
UUCG_bsc0χOL	ff99bsc0χOL	800	NO
UUCG_charmm	CHARMM27	50	NO
UUCG_99SEb	ff99, KCl SE	100	NO
UUCG_bsc0SEb	ff99bsc0, KCl SE	100	NO
GAAA_99	ff99	50	NO
GAAA_bsc0	ff99bsc0	100	NO
GAAA_99χODE	ff99χODE	100	85
GAAA_bsc0χODE	ff99bsc0χODE	100	NO
GAAA_99χYIL	ff99χYIL	100	NO
GAAA_bsc0χYIL	ff99bsc0χYIL	300	NO
GAAA_99χOL-DFT	ff99χOL-DFT	100	NO
GAAA_bsc0χOL-DFT	ff99bsc0χOL-DFT	300	NO
GAAA_99χOL	ff99χOL	100	NO
GAAA_bsc0χOL	ff99bsc0χOL	800	NO
GAAA_charmm27	CHARMM27	100	NO
GAAA_99K+c	ff99, K+	100	95
GAAA_99SEb	ff99, KCl SE	100	NO
GAGA_99	ff99	100	36
GAGA_bcs0d	ff99bsc0	25	20
GAGA_99χODEd	ff99χODE	15	5
GAGA_bsc0χODEd	ff99bsc0χODE	25	21
GAGA_99χYIL	ff99χYIL	100	NO
GAGA_bsc0χYIL	ff99bsc0χYIL	300	NO
GAGA_99χOL-DFT	ff99χOL-DFT	100	NO
GAGA_bsc0χOL-DFT	ff99bsc0χOL-DFT	300	NO
GAGA_99χOL	ff99χOL	100	NO
GAGA_bsc0χOL	ff99bsc0χOL	1000	NO
GAGA_charmm27	CHARMM27	100	NO
GAGA_99SEb	ff99, KCl SE	100	50
GAGA_bsc0SEb	ff99bsc0, KCl SE	100	NO

^a“NO” means not observed.

^bSimulations in excess of KCl salt.

^cSimulation under minimal salt conditions with Na⁺ ions replaced by K⁺.

^dSimulations were terminated because a “ladder-like” structure was irreversibly formed.