TABLE 1.

Summary of simulations carried out in this work

Name of simulation	Length of simulation (ns)	Loop E from:	Presence of ions
EbacMg	9.7	E. coli	5 Mg2+ and 10 Na+
EbacNa1	8.8	E. coli	20 Na+
EbacNa2	8.8	E. coli	20 Na+
EchlMg	10	Spinach chloroplast	5 Mg2+ and 10 Na+
EchlNa	7.4	Spinach chloroplast	20 Na+
Nosalt-Ebac	10	E. coli	Neutralising plasma
Nosalt-Echl	5	Spinach chloroplast	Neutralising plasma
Ebac-refold with Mg2+*	4	E. coli	5 Mg2+ and 10 Na+
Ebac-refold with Na+*	6	E. coli	20 Na+
Ebac-relax with Na+†	3.5	E. coli	20 Na+
400K_Ebac-ntp‡	2.5	E. coli	5 Mg2+ and 10 Na+
400K_Echl-ntp‡	3	Spinach chloroplast	5 Mg2+ and 10 Na+
400K_Echl-ntv‡	5	Spinach chloroplast	5 Mg2+ and 10 Na+

^*This simulation has been started with partly unfolded geometry obtained at 1 ns of the no-salt simulation.

^†This simulation has been started with narrow deep groove geometry obtained in the course of the Ebac-refold with Mg²⁺ simulation.

^‡Elevated temperature simulation.