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. Author manuscript; available in PMC: 2014 Feb 15.
Published in final edited form as: Bioorg Med Chem Lett. 2012 Dec 12;23(4):1110–1113. doi: 10.1016/j.bmcl.2012.11.115

Figure 1.

Figure 1

Snapshots of 1e bound to the NNRTI site for wild-type (top) and Tyr181Cys HIV-RT from MC/FEP simulations. Carbon atoms of 1e are in yellow. Some residues are omitted for clarity.