Table 3.

Steered MD simulations for the Zn₇MT2 system^a

	Order of Zn–S bond break
Zn(II) binding site	1	2	3	4	Mean rupture force (kcal/mol)	Total work done (kcal/mol)
IV	Cys7	Cys24	Cys21	Cys5	36 ± 13	411 ± 26
III	Cys26	Cys7	Cys15	Cys13	30 ± 9	341 ± 9
II	Cys24	Cys15	Cys29	Cys19	35 ± 13	412 ± 16

^aThe analysis shown refers to the most populated pathway. In the Supplementary data all of the pathways identified for each zinc site can be found. The nomenclature for the Zn(II) binding site refers to Supplementary Fig. S3.