Skip to main content
. 2019 May 24;59(6):2830–2836. doi: 10.1021/acs.jcim.9b00298

Figure 6.

Figure 6

Representative binding or unbinding paths of the ligands, extracted from the PT-metaD simulations. The ligands need to break the salt bridge at the entrance of the binding site in order to unbind. Extensive interactions with ECL2 are found before complete solvation of the ligands in the fully unbound states.