Fig 3. Potential of mean force (PMF) along the R-D distance calculated from Hamiltonian replica-exchange umbrella sampling (H-REUS) molecular dynamics simulations.

The system used is the ALK2^WT and representative snapshots are shown above. A total of 30 ns per window (window width is 1.5 Å) were sampled. To check convergence, PMFs were generated for cumulative windows of the last 18 ns of trajectory. These corresponded to 12–24 ns (labeled as 12 ns in length), 12–26 ns (labeled as 14 ns in length), 12–28 ns (labeled as 16 ns in length), and 12–30 (labeled as 18 ns in length).