Fig 6.

The free-energy profile of water permeation through the channels of Aqy1. (A) Work done along the forward (dragwater-f) and reverse (dragwater-r) pulling paths. Using the last frame, four water molecules were pulled from the start position at -10Å through Aqy1 channels, one water molecule through each channel; five forward and five reverse paths were performed. (B) The free-energy profile of Aqy1 was computed using the Brownian dynamics fluctuation-dissipation-theorem (BD-FDT) method according to the mmechanical work done in the above pulling paths.