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. Author manuscript; available in PMC: 2008 Nov 1.
Published in final edited form as: J Mol Graph Model. 2007 Jul 14;26(4):800–812. doi: 10.1016/j.jmgm.2007.07.003

Figure 8.

Figure 8

Comparison of calculated binding energies (left legend) with the experimental inhibition constants (right legend) for rMrgA ligands as described in the Methods section, the calculated energies are for the minimized structure (0K) without entropic contributions.