Peptidomimetic Star Polymers for Targeting Biological Ion Channels
Fig 4
PMF profiles for the binding of compounds 12 and 31 to Kv1.3 as determined from umbrella sampling.
The uncertainty of the PMF profiles due to random error is estimated to be 0.4 kT in both cases. The reaction coordinate is the centers of mass distance between each compound and the channel backbone in the z dimension.