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. Author manuscript; available in PMC: 2010 Oct 27.
Published in final edited form as: Biochemistry. 2009 Oct 27;48(42):10020–10029. doi: 10.1021/bi901494n

Figure 5.

Figure 5

The free-energy surface reconstructed using well-tempered metadynamics as a function of the position along (CV3) and the distance from (CV4) the suggested NLX entry path. Each contour represents a free-energy difference of 2 kcal/mol. Relevant states are labeled according to Figure 2, and are: A (NLX bound to the DOR well-accepted alkaloid binding pocket, see Figure 3), B1 (NLX bound to the most external location on the EL2/EL3 cleft, see Figures 4A,B), B2 (NLX bound to a more stable position on the EL2/EL3 cleft, see Figures 4C,D) and C (NLX at a metastable state within the helix bundle).