Figure 2
From: Insight from Molecular dynamic simulation of reactive oxygen species in oxidized skin membrane
Illustration of the US simulation set-up. Eight umbrella windows separated by 12 Å (position of ROS depicted by block crosses) are sampled in one simulation. In consecutive simulations, each species is shifted by 0.12 Å. To sample the entire membrane system, 33 simulations are performed, yielding a total of 264 umbrella histograms from which a PMF is constructed.
