Table 1 Observed ligand dissociation in well-tempered metadynamics simulations.

From: Decisive role of water and protein dynamics in residence time of p38α MAP kinase inhibitors

Ligand dissociationa

1-S1

1-S2

1-S3

2-S1

2-S2

2-S3

Yes

59

54

53

8

5

9

No

1

6

7

52

55

51

  1. aLigand was considered fully dissociated only if 15 Å distance was reached during the simulation.
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