Fig 1. Models of Liv-BP^SS conjugated to self-healing fluorophores.

(a) Molecular structures of the LD555 and LD655 fluorophores. (b) Conformation of Liv-BP^SS in the open (apo) conformation–blue, and closed (Leu-bound) conformation–green. For multibasin Gaussian potential simulations the open (apo) conformation and the closed (Leu-bound) conformations were set as native states. The models were also used as initial structures for explicit solvent simulations.