Two-dimensional PMF surface of the motion of the ligand along the MFEP.

<p>(A) PMF is projected onto the MFEP images and onto the 1st PC of the <i>xyz</i>-coordinates of the mass center of the AMP adenine. The PMF is represented by the colored contour lines. (B) Tens of the MD snapshots are superimposed at (left image), and 4 snapshots shows the misbinding between the AMP ribose and Asp84 at (right image). The hydrogen bonds are indicated by the dashed yellow lines.