Table 1.
Type | Membrane | Duration (ns) | Replicas a | LigOrtho b | LigAllo b |
---|---|---|---|---|---|
Cosolvent | no | 60 | 10 | no | no |
Association | no | 500 | 1 | no | yes c |
Equilibration | yes | 300 | 1 | yes | no |
Sampling | yes | 1005 | 3 | no | yes |
Metadynamics | yes | 50 | 10 | yes | no |
Metadynamics | yes | 50 | 10 | yes | yes |
a Number of replicas per enzyme. b Indicator if a ligand was present at the respective site. c Transient presence of ligand.