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. Author manuscript; available in PMC: 2014 Jan 8.
Published in final edited form as: J Chem Theory Comput. 2012 Nov 7;9(1):794–802. doi: 10.1021/ct3008099

Figure 2.

Figure 2

Potentials of mean force for (A) RMSD restraints and (B) extraction of the ligand from the binding site. (A) PMF for RMSD of p41 in the bound state (solid line) and in the unbound state (dashed line). (B) Separation PMF, W(r), calculated from REMD-US (solid line) and ABF (dashed line).