Representative snapshots taken from the MD simulation of ligand 1 within the new binding pocket (cyan, after 100 ns; magenta, after 800ns), fitted onto the starting geometry of the docked complex (green).

Abstract

<p>Representative snapshots taken from the MD simulation of ligand 1 within the new binding pocket (cyan, after 100 ns; magenta, after 800ns), fitted onto the starting geometry of the docked complex (green).</p