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. 2021 Dec 8;22(24):13215. doi: 10.3390/ijms222413215

Table 1.

Simulations conducted in this work.

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.