Skip to main content
. Author manuscript; available in PMC: 2010 Jan 1.
Published in final edited form as: Bioorg Med Chem Lett. 2008 Nov 18;19(1):47–50. doi: 10.1016/j.bmcl.2008.11.038

Table 3.

Relative free energies of binding (ΔΔG) from TIP3P-MD simulations for pyrimidine dicarboxamide inhibitors with MMP-13.a

MMPI ΔΔGbind exptla ΔΔGMM-GBSA+E
P01 0.00 0.00
P02 -1.66 -1.56
P03 -2.68 -2.77
P04 -3.98 -3.18
a

Experimental and predicted values from Table 1 normalized to P01.