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. Author manuscript; available in PMC: 2018 Jan 1.
Published in final edited form as: J Comput Aided Mol Des. 2016 Sep 16;31(1):133–145. doi: 10.1007/s10822-016-9970-8

Fig 2.

Fig 2

Diagram of the APR setup. The OAH host is in bond-stick representation, and the guest and anchor particles are in space-filling CPK representation. Silver: carbon; Red: oxygen; Orange: anchor particle. Hydrogen atoms are omitted for clarity. The three anchor particles are dummy atoms used to align the host and the guest with the z-axis of the simulation box. The guest is pulled from the binding site into solution, through a series of closely spaced, independent simulation windows.